MMsINC Database Search


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MMsINC code: MMs01870202

Type: Neutral
Formula: C₂₃H₁₉N₃O₂

SMILES:

O=C1N(N=C(c2c1cccc2)c1ccc(cc1)C(=O)Nc1ccc(cc1)C)C

InChI:

InChI=1/C23H19N3O2/c1-15-7-13-18(14-8-15)24-22(27)17-11-9-16(10-12-17)21-19-5-3-4-6-20(19)23(28)26(2)25-21/h3-14H,1-2H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.825 kcal/mol

Physical Properties
Molecular Weight: 369.424 g/mol	logS: -6.29727	SlogP: 4.08532	Reactive groups: 0

Topological Properties
Globularity: 0.0278623	Sterimol/B1: 3.26057	Sterimol/B2: 3.85667	Sterimol/B3: 5.08337
Sterimol/B4: 5.45713	Sterimol/L: 19.8448

Surface and Volume Properties
Accessible surface: 647.592	Positive charged surface: 388.841	Negative charged surface: 258.751	Volume: 358.25
Hydrophobic surface: 559.769	Hydrophilic surface: 87.823

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.