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CHEMDIV-ZINC06919971
MMsINC code: MMs01063016
Type:
Ionized
Formula:
C
2
3
H
3
7
N
4
O
2
+
SMILES:
O=C1Nc2cc(ccc2NC1C(CC)C)C(=O)NCCC[NH+](C)C1CCCCC1
InChI:
InChI=1/C23H36N4O2/c1-4-16(2)21-23(29)26-20-15-17(11-12-19(20)25-21)22(28)24-13-8-14-27(3)18-9-6-5-7-10-18/h11-12,15-16,18,21,25H,4-10,13-14H2,1-3H3,(H,24,28)(H,26,29)/p+1/t16-,21+/m0/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=77.2131 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 401.575 g/mol
logS: -4.47078
SlogP: 2.4326
Reactive groups: 0
Topological Properties
Globularity: 0.0370939
Sterimol/B1: 2.15874
Sterimol/B2: 2.98887
Sterimol/B3: 5.938
Sterimol/B4: 6.20426
Sterimol/L: 23.0826
Surface and Volume Properties
Accessible surface: 743.527
Positive charged surface: 569.873
Negative charged surface: 173.654
Volume: 423.75
Hydrophobic surface: 557.111
Hydrophilic surface: 186.416
Pharmacophoric Properties
Hydrogen bond donors: 3
Hydrogen bond acceptors: 2
Acid groups: 0
Basic groups: 1
Chiral centers: 2
Drug- and Lead-like Properties
Lipinski's drug-like rule: 1
Violations of Lipinski's rule: 0
Oprea's lead like rule: 1
search links for this molecule:
Parent related molecule:
MMs01063015
CHEMDIV-ZINC06919971