MMsINC Database Search


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MMsINC code: MMs01190022

Type: Neutral
Formula: C₂₅H₂₃N₃O₂

SMILES:

O1CCc2cc(ccc12)C(=O)N(Cc1n(c2c(c1)cccc2)C)Cc1ncccc1

InChI:

InChI=1/C25H23N3O2/c1-27-22(15-18-6-2-3-8-23(18)27)17-28(16-21-7-4-5-12-26-21)25(29)20-9-10-24-19(14-20)11-13-30-24/h2-10,12,14-15H,11,13,16-17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.93 kcal/mol

Physical Properties
Molecular Weight: 397.478 g/mol	logS: -4.42668	SlogP: 5.24277	Reactive groups: 0

Topological Properties
Globularity: 0.0716433	Sterimol/B1: 2.63019	Sterimol/B2: 4.74664	Sterimol/B3: 7.232
Sterimol/B4: 7.2364	Sterimol/L: 16.6798

Surface and Volume Properties
Accessible surface: 662.984	Positive charged surface: 428.346	Negative charged surface: 228.431	Volume: 391.25
Hydrophobic surface: 605.659	Hydrophilic surface: 57.325

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: 0

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Ions/Tautomers related molecules: no related molecules available.