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IBS-ZINC02278491
MMsINC code: MMs01822357
Type:
Neutral
Formula:
C
2
5
H
2
8
N
4
O
2
SMILES:
O=C(N\C(=C/c1ccc(cc1)C(C)C)\C(=O)NCCCn1ccnc1)c1ccccc1
InChI:
InChI=1/C25H28N4O2/c1-19(2)21-11-9-20(10-12-21)17-23(28-24(30)22-7-4-3-5-8-22)25(31)27-13-6-15-29-16-14-26-18-29/h3-5,7-12,14,16-19H,6,13,15H2,1-2H3,(H,27,31)(H,28,30)/b23-17-
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Drug Similarity
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Potential Energy
Epot(MMFF94)=119.963 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 416.525 g/mol
logS: -6.04155
SlogP: 4.2503
Reactive groups: 0
Topological Properties
Globularity: 0.0414099
Sterimol/B1: 2.49898
Sterimol/B2: 4.89038
Sterimol/B3: 4.94305
Sterimol/B4: 7.54032
Sterimol/L: 20.5944
Surface and Volume Properties
Accessible surface: 744.306
Positive charged surface: 491.013
Negative charged surface: 253.293
Volume: 423.375
Hydrophobic surface: 605.706
Hydrophilic surface: 138.6
Pharmacophoric Properties
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
Acid groups: 0
Basic groups: 0
Chiral centers: 0
Drug- and Lead-like Properties
Lipinski's drug-like rule: 1
Violations of Lipinski's rule: 0
Oprea's lead like rule: 1
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Ions/Tautomers related molecules
: no related molecules available.