MMsINC Database Search


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MMsINC code: MMs01071477

Type: Neutral
Formula: C₂₁H₁₈N₄O₂

SMILES:

O=C1N(N(c2ncccc12)CC(=O)Nc1ccccc1C)c1ccccc1

InChI:

InChI=1/C21H18N4O2/c1-15-8-5-6-12-18(15)23-19(26)14-24-20-17(11-7-13-22-20)21(27)25(24)16-9-3-2-4-10-16/h2-13H,14H2,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.994 kcal/mol

Physical Properties
Molecular Weight: 358.401 g/mol	logS: -4.41013	SlogP: 3.41052	Reactive groups: 0

Topological Properties
Globularity: 0.155256	Sterimol/B1: 2.40566	Sterimol/B2: 5.45207	Sterimol/B3: 6.23473
Sterimol/B4: 7.16459	Sterimol/L: 14.5708

Surface and Volume Properties
Accessible surface: 617.337	Positive charged surface: 370.394	Negative charged surface: 246.942	Volume: 341.125
Hydrophobic surface: 539.641	Hydrophilic surface: 77.696

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.