MMsINC Database Search


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MMsINC code: MMs02613942

Type: Neutral
Formula: C₂₃H₂₄N₆O

SMILES:

O=C(N1Cc2c(nc(nc2N2CCCCC2)-c2cccnc2)CC1)c1cccnc1

InChI:

InChI=1/C23H24N6O/c30-23(18-7-5-10-25-15-18)29-13-8-20-19(16-29)22(28-11-2-1-3-12-28)27-21(26-20)17-6-4-9-24-14-17/h4-7,9-10,14-15H,1-3,8,11-13,16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.276 kcal/mol

Physical Properties
Molecular Weight: 400.486 g/mol	logS: -3.59477	SlogP: 3.38877	Reactive groups: 0

Topological Properties
Globularity: 0.13045	Sterimol/B1: 3.45264	Sterimol/B2: 4.4277	Sterimol/B3: 4.936
Sterimol/B4: 8.05613	Sterimol/L: 16.6918

Surface and Volume Properties
Accessible surface: 643.585	Positive charged surface: 479.25	Negative charged surface: 158.799	Volume: 387
Hydrophobic surface: 559.122	Hydrophilic surface: 84.463

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.