MMsINC Database Search


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MMsINC code: MMs02609500

Type: Neutral
Formula: C₂₀H₁₆N₄O

SMILES:

O(c1ccccc1-c1nc2ncccc2cc1)c1nc(cc(n1)C)C

InChI:

InChI=1/C20H16N4O/c1-13-12-14(2)23-20(22-13)25-18-8-4-3-7-16(18)17-10-9-15-6-5-11-21-19(15)24-17/h3-12H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.6126 kcal/mol

Physical Properties
Molecular Weight: 328.375 g/mol	logS: -6.73417	SlogP: 4.49594	Reactive groups: 0

Topological Properties
Globularity: 0.225071	Sterimol/B1: 2.11035	Sterimol/B2: 3.92588	Sterimol/B3: 6.20449
Sterimol/B4: 8.37265	Sterimol/L: 13.8409

Surface and Volume Properties
Accessible surface: 570.567	Positive charged surface: 348.321	Negative charged surface: 214.285	Volume: 316.125
Hydrophobic surface: 533.283	Hydrophilic surface: 37.284

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.