MMsINC Database Search


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MMsINC code: MMs02802133

Type: Neutral
Formula: C₂₀H₁₈N₂O₂

SMILES:

O(CC)c1cc2c3N(CC=C2C)C(=O)/C(=N/c2ccccc2)/c3c1

InChI:

InChI=1/C20H18N2O2/c1-3-24-15-11-16-13(2)9-10-22-19(16)17(12-15)18(20(22)23)21-14-7-5-4-6-8-14/h4-9,11-12H,3,10H2,1-2H3/b21-18-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.131 kcal/mol

Physical Properties
Molecular Weight: 318.376 g/mol	logS: -5.18957	SlogP: 3.9696	Reactive groups: 0

Topological Properties
Globularity: 0.0333258	Sterimol/B1: 2.52285	Sterimol/B2: 2.83388	Sterimol/B3: 3.04641
Sterimol/B4: 10.4298	Sterimol/L: 15.1026

Surface and Volume Properties
Accessible surface: 571.208	Positive charged surface: 371.091	Negative charged surface: 200.117	Volume: 312.5
Hydrophobic surface: 479.258	Hydrophilic surface: 91.95

Pharmacophoric Properties
Hydrogen bond donors: 0	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.