MMsINC Database Search


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MMsINC code: MMs00454007

Type: Neutral
Formula: C₂₀H₁₈N₄O

SMILES:

O=C1N2CCCc3c2c(-c2nn(Nc4ccccc4)c(c12)C)ccc3

InChI:

InChI=1/C20H18N4O/c1-13-17-18(22-24(13)21-15-9-3-2-4-10-15)16-11-5-7-14-8-6-12-23(19(14)16)20(17)25/h2-5,7,9-11,21H,6,8,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1849 kcal/mol

Physical Properties
Molecular Weight: 330.391 g/mol	logS: -4.54879	SlogP: 3.64009	Reactive groups: 0

Topological Properties
Globularity: 0.0228665	Sterimol/B1: 2.00131	Sterimol/B2: 2.78515	Sterimol/B3: 3.00336
Sterimol/B4: 9.28329	Sterimol/L: 16.2959

Surface and Volume Properties
Accessible surface: 561.715	Positive charged surface: 350.518	Negative charged surface: 211.197	Volume: 316.375
Hydrophobic surface: 496.514	Hydrophilic surface: 65.201

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.