MMsINC Database Search


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MMsINC code: MMs01970732

Type: Neutral
Formula: C₂₄H₂₁N₃O₂

SMILES:

o1nc(nc1CN(C(=O)c1c2c(ccc1)cccc2)CC=C)-c1cc(ccc1)C

InChI:

InChI=1/C24H21N3O2/c1-3-14-27(24(28)21-13-7-10-18-9-4-5-12-20(18)21)16-22-25-23(26-29-22)19-11-6-8-17(2)15-19/h3-13,15H,1,14,16H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.844 kcal/mol

Physical Properties
Molecular Weight: 383.451 g/mol	logS: -7.8398	SlogP: 5.29302	Reactive groups: 0

Topological Properties
Globularity: 0.0968202	Sterimol/B1: 4.08183	Sterimol/B2: 4.85878	Sterimol/B3: 5.04338
Sterimol/B4: 5.36287	Sterimol/L: 18.5645

Surface and Volume Properties
Accessible surface: 667.671	Positive charged surface: 372.829	Negative charged surface: 289.128	Volume: 379.75
Hydrophobic surface: 551.306	Hydrophilic surface: 116.365

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.