MMsINC Database Search


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MMsINC code: MMs02772570

Type: Neutral
Formula: C₂₅H₂₃N₃O₂

SMILES:

O=C(N1CCCc2c1cccc2)c1nc(ccc1)C(=O)N1CCCc2c1cccc2

InChI:

InChI=1/C25H23N3O2/c29-24(27-16-6-10-18-8-1-3-14-22(18)27)20-12-5-13-21(26-20)25(30)28-17-7-11-19-9-2-4-15-23(19)28/h1-5,8-9,12-15H,6-7,10-11,16-17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=224.669 kcal/mol

Physical Properties
Molecular Weight: 397.478 g/mol	logS: -4.93186	SlogP: 4.26754	Reactive groups: 0

Topological Properties
Globularity: 0.0715144	Sterimol/B1: 3.08264	Sterimol/B2: 3.69597	Sterimol/B3: 4.27102
Sterimol/B4: 8.97723	Sterimol/L: 16.6035

Surface and Volume Properties
Accessible surface: 616.345	Positive charged surface: 364.292	Negative charged surface: 252.054	Volume: 382.375
Hydrophobic surface: 554.25	Hydrophilic surface: 62.095

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.