MMsINC Database Search


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MMsINC code: MMs01060174

Type: Neutral
Formula: C₂₅H₂₅N₃O

SMILES:

O=C(NCc1cccnc1)c1cc2c(n(Cc3cc(ccc3)C)c(C)c2C)cc1

InChI:

InChI=1/C25H25N3O/c1-17-6-4-7-20(12-17)16-28-19(3)18(2)23-13-22(9-10-24(23)28)25(29)27-15-21-8-5-11-26-14-21/h4-14H,15-16H2,1-3H3,(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.1285 kcal/mol

Physical Properties
Molecular Weight: 383.495 g/mol	logS: -4.94036	SlogP: 5.47266	Reactive groups: 0

Topological Properties
Globularity: 0.0555975	Sterimol/B1: 2.46395	Sterimol/B2: 3.63646	Sterimol/B3: 5.17251
Sterimol/B4: 8.34072	Sterimol/L: 18.8814

Surface and Volume Properties
Accessible surface: 686.363	Positive charged surface: 428.151	Negative charged surface: 252.843	Volume: 393.625
Hydrophobic surface: 608.543	Hydrophilic surface: 77.82

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.