MMsINC Database Search


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MMsINC code: MMs03664468

Type: Neutral
Formula: C₂₅H₂₅N₃O

SMILES:

O=C(C(n1nnc2c1cccc2)(Cc1ccc(cc1)C)Cc1ccc(cc1)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.739 kcal/mol

Physical Properties
Molecular Weight: 383.495 g/mol	logS: -5.99596	SlogP: 5.12928	Reactive groups: 0

Topological Properties
Globularity: 0.163275	Sterimol/B1: 2.17769	Sterimol/B2: 5.1048	Sterimol/B3: 5.55769
Sterimol/B4: 7.52962	Sterimol/L: 16.6742

Surface and Volume Properties
Accessible surface: 619.6	Positive charged surface: 340.024	Negative charged surface: 279.576	Volume: 389.5
Hydrophobic surface: 569.711	Hydrophilic surface: 49.889

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.