MMsINC Database Search


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MMsINC code: MMs02397407

Type: Neutral
Formula: C₂₁H₂₃NO

SMILES:

O=C(N(C1CCCCC1)c1ccccc1)\C=C/c1ccccc1

InChI:

InChI=1/C21H23NO/c23-21(17-16-18-10-4-1-5-11-18)22(19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-2,4-7,10-13,16-17,20H,3,8-9,14-15H2/b17-16-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=158.718 kcal/mol

Physical Properties
Molecular Weight: 305.421 g/mol	logS: -5.22584	SlogP: 5.0657	Reactive groups: 0

Topological Properties
Globularity: 0.0923925	Sterimol/B1: 3.47381	Sterimol/B2: 3.87473	Sterimol/B3: 5.19358
Sterimol/B4: 6.45441	Sterimol/L: 14.7357

Surface and Volume Properties
Accessible surface: 556.383	Positive charged surface: 349.309	Negative charged surface: 207.074	Volume: 316.25
Hydrophobic surface: 548.977	Hydrophilic surface: 7.4060000000001

Pharmacophoric Properties
Hydrogen bond donors: 0	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.