MMsINC Database Search


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MMsINC code: MMs02904653

Type: Neutral
Formula: C₂₀H₁₇NO₂

SMILES:

o1c(ccc1\C=C\C(=O)NCc1ccccc1)-c1ccccc1

InChI:

InChI=1/C20H17NO2/c22-20(21-15-16-7-3-1-4-8-16)14-12-18-11-13-19(23-18)17-9-5-2-6-10-17/h1-14H,15H2,(H,21,22)/b14-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.8645 kcal/mol

Physical Properties
Molecular Weight: 303.361 g/mol	logS: -5.95148	SlogP: 4.5426	Reactive groups: 0

Topological Properties
Globularity: 0.0277273	Sterimol/B1: 3.17561	Sterimol/B2: 3.61721	Sterimol/B3: 3.61771
Sterimol/B4: 7.55295	Sterimol/L: 18.1064

Surface and Volume Properties
Accessible surface: 604.574	Positive charged surface: 326.865	Negative charged surface: 277.71	Volume: 308.875
Hydrophobic surface: 546.634	Hydrophilic surface: 57.94

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.