MMsINC Database Search


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MMsINC code: MMs00693555

Type: Neutral
Formula: C₂₄H₂₁N₃O₂

SMILES:

O=C1N(N=C(c2c1cccc2)c1ccc(cc1)C)CC(=O)Nc1ccccc1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.458 kcal/mol

Physical Properties
Molecular Weight: 383.451 g/mol	logS: -6.48418	SlogP: 4.15034	Reactive groups: 0

Topological Properties
Globularity: 0.0884702	Sterimol/B1: 2.42475	Sterimol/B2: 4.22767	Sterimol/B3: 4.49362
Sterimol/B4: 10.8523	Sterimol/L: 16.7001

Surface and Volume Properties
Accessible surface: 672.247	Positive charged surface: 392.05	Negative charged surface: 280.197	Volume: 372.75
Hydrophobic surface: 596.471	Hydrophilic surface: 75.776

Pharmacophoric Properties
Hydrogen bond donors: 1	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.