MMsINC Database Search


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MMsINC code: MMs01297796

Type: Neutral
Formula: C₂₄H₁₉N₃O

SMILES:

O=C(N(c1ncccc1)c1ncccc1)c1ccc(cc1)-c1ccc(cc1)C

InChI:

InChI=1/C24H19N3O/c1-18-8-10-19(11-9-18)20-12-14-21(15-13-20)24(28)27(22-6-2-4-16-25-22)23-7-3-5-17-26-23/h2-17H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=156.871 kcal/mol

Physical Properties
Molecular Weight: 365.436 g/mol	logS: -6.07928	SlogP: 5.43052	Reactive groups: 0

Topological Properties
Globularity: 0.0437757	Sterimol/B1: 3.04354	Sterimol/B2: 3.52945	Sterimol/B3: 4.31879
Sterimol/B4: 5.87488	Sterimol/L: 19.3401

Surface and Volume Properties
Accessible surface: 629.147	Positive charged surface: 368.989	Negative charged surface: 251.6	Volume: 358
Hydrophobic surface: 587.056	Hydrophilic surface: 42.091

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.