MMsINC Database Search


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MMsINC code: MMs00378501

Type: Neutral
Formula: C₂₃H₂₀N₄O₂

SMILES:

O=C1NC(=Nc2c1cccc2)CN(Cc1ccccc1)C(=O)Nc1ccccc1

InChI:

InChI=1/C23H20N4O2/c28-22-19-13-7-8-14-20(19)25-21(26-22)16-27(15-17-9-3-1-4-10-17)23(29)24-18-11-5-2-6-12-18/h1-14H,15-16H2,(H,24,29)(H,25,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.9222 kcal/mol

Physical Properties
Molecular Weight: 384.439 g/mol	logS: -5.69101	SlogP: 4.4607	Reactive groups: 0

Topological Properties
Globularity: 0.143485	Sterimol/B1: 3.00919	Sterimol/B2: 3.52675	Sterimol/B3: 4.70718
Sterimol/B4: 10.8702	Sterimol/L: 15.1565

Surface and Volume Properties
Accessible surface: 652.753	Positive charged surface: 373.299	Negative charged surface: 279.454	Volume: 370.375
Hydrophobic surface: 548.884	Hydrophilic surface: 103.869

Pharmacophoric Properties
Hydrogen bond donors: 2	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.