MMsINC Database Search


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MMsINC code: MMs01179273

Type: Neutral
Formula: C₂₅H₂₃N₃O

SMILES:

O=C(N(Cc1cccnc1)CCCc1ccccc1)c1nc2c(cc1)cccc2

InChI:

InChI=1/C25H23N3O/c29-25(24-15-14-22-12-4-5-13-23(22)27-24)28(19-21-10-6-16-26-18-21)17-7-11-20-8-2-1-3-9-20/h1-6,8-10,12-16,18H,7,11,17,19H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.261 kcal/mol

Physical Properties
Molecular Weight: 381.479 g/mol	logS: -4.70738	SlogP: 5.17137	Reactive groups: 0

Topological Properties
Globularity: 0.101642	Sterimol/B1: 2.8513	Sterimol/B2: 3.33519	Sterimol/B3: 4.50256
Sterimol/B4: 10.3231	Sterimol/L: 15.7035

Surface and Volume Properties
Accessible surface: 637.819	Positive charged surface: 381.924	Negative charged surface: 251.049	Volume: 387
Hydrophobic surface: 579.906	Hydrophilic surface: 57.913

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.