MMsINC Database Search


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MMsINC code: MMs00231233

Type: Neutral
Formula: C₂₁H₂₃NO

SMILES:

O=C(NC(CC=C)(CC=C)c1ccccc1)c1ccccc1C

InChI:

InChI=1/C21H23NO/c1-4-15-21(16-5-2,18-12-7-6-8-13-18)22-20(23)19-14-10-9-11-17(19)3/h4-14H,1-2,15-16H2,3H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.528 kcal/mol

Physical Properties
Molecular Weight: 305.421 g/mol	logS: -5.15603	SlogP: 5.08402	Reactive groups: 0

Topological Properties
Globularity: 0.252357	Sterimol/B1: 3.80474	Sterimol/B2: 3.92271	Sterimol/B3: 5.52802
Sterimol/B4: 5.73409	Sterimol/L: 14.3028

Surface and Volume Properties
Accessible surface: 559.956	Positive charged surface: 321.009	Negative charged surface: 238.947	Volume: 328.5
Hydrophobic surface: 480.261	Hydrophilic surface: 79.695

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.