MMsINC Database Search


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MMsINC code: MMs01183409

Type: Neutral
Formula: C₂₄H₂₅N₅O

SMILES:

O=C(N(Cc1nccn1C)c1cc(ccc1)-c1ccccc1)c1n(nc(c1)C)CC

InChI:

InChI=1/C24H25N5O/c1-4-29-22(15-18(2)26-29)24(30)28(17-23-25-13-14-27(23)3)21-12-8-11-20(16-21)19-9-6-5-7-10-19/h5-16H,4,17H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=253.671 kcal/mol

Physical Properties
Molecular Weight: 399.498 g/mol	logS: -4.89678	SlogP: 5.35092	Reactive groups: 0

Topological Properties
Globularity: 0.0813288	Sterimol/B1: 3.72288	Sterimol/B2: 4.0368	Sterimol/B3: 5.91245
Sterimol/B4: 7.36421	Sterimol/L: 16.5091

Surface and Volume Properties
Accessible surface: 649.259	Positive charged surface: 394.266	Negative charged surface: 244.207	Volume: 391.375
Hydrophobic surface: 573.591	Hydrophilic surface: 75.668

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.