MMsINC Database Search


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MMsINC code: MMs01591122

Type: Neutral
Formula: C₂₁H₁₇NO₂

SMILES:

O(Cc1ccccc1)c1cc(ccc1)\C=C\C(=O)c1cccnc1

InChI:

InChI=1/C21H17NO2/c23-21(19-9-5-13-22-15-19)12-11-17-8-4-10-20(14-17)24-16-18-6-2-1-3-7-18/h1-15H,16H2/b12-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.3567 kcal/mol

Physical Properties
Molecular Weight: 315.372 g/mol	logS: -4.52365	SlogP: 4.8231	Reactive groups: 1

Topological Properties
Globularity: 0.0218267	Sterimol/B1: 2.92497	Sterimol/B2: 3.61713	Sterimol/B3: 3.61914
Sterimol/B4: 6.10242	Sterimol/L: 20.7665

Surface and Volume Properties
Accessible surface: 609.36	Positive charged surface: 343.553	Negative charged surface: 265.807	Volume: 319.375
Hydrophobic surface: 548.509	Hydrophilic surface: 60.851

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.