MMsINC Database Search


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MMsINC code: MMs00929138

Type: Neutral
Formula: C₂₄H₂₁N₃O₂

SMILES:

O1CC(N=C1c1n(ccc1)Cc1nc(oc1C)-c1ccccc1)c1ccccc1

InChI:

InChI=1/C24H21N3O2/c1-17-20(25-23(29-17)19-11-6-3-7-12-19)15-27-14-8-13-22(27)24-26-21(16-28-24)18-9-4-2-5-10-18/h2-14,21H,15-16H2,1H3/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.3015 kcal/mol

Physical Properties
Molecular Weight: 383.451 g/mol	logS: -6.00267	SlogP: 5.37982	Reactive groups: 0

Topological Properties
Globularity: 0.0610914	Sterimol/B1: 2.74532	Sterimol/B2: 3.46014	Sterimol/B3: 4.49073
Sterimol/B4: 10.1464	Sterimol/L: 16.7979

Surface and Volume Properties
Accessible surface: 658.121	Positive charged surface: 382.006	Negative charged surface: 276.115	Volume: 378.625
Hydrophobic surface: 597.246	Hydrophilic surface: 60.875

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.