MMsINC Database Search


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MMsINC code: MMs01009090

Type: Neutral
Formula: C₂₃H₂₁N₃O₂

SMILES:

O=C1N(Cc2c1c(ccc2)C(=O)NCc1ccc(cc1)C)Cc1cccnc1

InChI:

InChI=1/C23H21N3O2/c1-16-7-9-17(10-8-16)13-25-22(27)20-6-2-5-19-15-26(23(28)21(19)20)14-18-4-3-11-24-12-18/h2-12H,13-15H2,1H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3337 kcal/mol

Physical Properties
Molecular Weight: 371.44 g/mol	logS: -4.44513	SlogP: 4.27522	Reactive groups: 0

Topological Properties
Globularity: 0.0538906	Sterimol/B1: 3.05627	Sterimol/B2: 4.4812	Sterimol/B3: 4.63859
Sterimol/B4: 5.85648	Sterimol/L: 19.7016

Surface and Volume Properties
Accessible surface: 665.165	Positive charged surface: 436.196	Negative charged surface: 228.969	Volume: 366.75
Hydrophobic surface: 574.698	Hydrophilic surface: 90.467

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.