MMsINC Database Search


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MMsINC code: MMs02720399

Type: Neutral
Formula: C₂₅H₂₃N₃O₂

SMILES:

O(C)c1ccccc1CNC(=O)c1c(nn(c1C)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C25H23N3O2/c1-18-23(25(29)26-17-20-13-9-10-16-22(20)30-2)24(19-11-5-3-6-12-19)27-28(18)21-14-7-4-8-15-21/h3-16H,17H2,1-2H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.254 kcal/mol

Physical Properties
Molecular Weight: 397.478 g/mol	logS: -6.21177	SlogP: 5.05272	Reactive groups: 0

Topological Properties
Globularity: 0.0684338	Sterimol/B1: 3.12255	Sterimol/B2: 4.08056	Sterimol/B3: 4.88803
Sterimol/B4: 9.95921	Sterimol/L: 16.9192

Surface and Volume Properties
Accessible surface: 688.249	Positive charged surface: 396.146	Negative charged surface: 292.103	Volume: 400.25
Hydrophobic surface: 625.809	Hydrophilic surface: 62.44

Pharmacophoric Properties
Hydrogen bond donors: 1	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.