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CHEMDIV-ZINC06807046
MMsINC code: MMs01034515
Type:
Ionized
Formula:
C
2
2
H
2
8
N
5
O+
SMILES:
O=C(NCC[NH+]1CCCCC1C)c1cnn(c1-n1cccc1)-c1ccccc1
InChI:
InChI=1/C22H27N5O/c1-18-9-5-6-13-25(18)16-12-23-21(28)20-17-24-27(19-10-3-2-4-11-19)22(20)26-14-7-8-15-26/h2-4,7-8,10-11,14-15,17-18H,5-6,9,12-13,16H2,1H3,(H,23,28)/p+1/t18-/m0/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=71.1041 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 378.5 g/mol
logS: -3.11213
SlogP: 1.8501
Reactive groups: 0
Topological Properties
Globularity: 0.0584514
Sterimol/B1: 2.32252
Sterimol/B2: 4.9885
Sterimol/B3: 5.24973
Sterimol/B4: 6.00469
Sterimol/L: 20.1649
Surface and Volume Properties
Accessible surface: 681.709
Positive charged surface: 461.026
Negative charged surface: 220.683
Volume: 388.625
Hydrophobic surface: 577.68
Hydrophilic surface: 104.029
Pharmacophoric Properties
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Acid groups: 0
Basic groups: 1
Chiral centers: 1
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:
MMs01034514
CHEMDIV-ZINC06807046