MMsINC Database Search


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MMsINC code: MMs02241414

Type: Neutral
Formula: C₂₅H₂₁N₃O₂

SMILES:

O=C1N(CCc2c3c([nH]c2)cccc3)C(=O)C=C2C1=CN(C=C2)Cc1ccccc1

InChI:

InChI=1/C25H21N3O2/c29-24-14-19-10-12-27(16-18-6-2-1-3-7-18)17-22(19)25(30)28(24)13-11-20-15-26-23-9-5-4-8-21(20)23/h1-10,12,14-15,17,26H,11,13,16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7576 kcal/mol

Physical Properties
Molecular Weight: 395.462 g/mol	logS: -5.19731	SlogP: 4.18537	Reactive groups: 0

Topological Properties
Globularity: 0.0408885	Sterimol/B1: 2.33519	Sterimol/B2: 3.26324	Sterimol/B3: 5.46465
Sterimol/B4: 6.7291	Sterimol/L: 20.167

Surface and Volume Properties
Accessible surface: 667.083	Positive charged surface: 376.111	Negative charged surface: 280.462	Volume: 385.125
Hydrophobic surface: 555.126	Hydrophilic surface: 111.957

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.