MMsINC Database Search


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MMsINC code: MMs00679254

Type: Neutral
Formula: C₂₁H₂₃NO

SMILES:

O=C(NCCC=1CCCCC=1)\C=C\c1c2c(ccc1)cccc2

InChI:

InChI=1/C21H23NO/c23-21(22-16-15-17-7-2-1-3-8-17)14-13-19-11-6-10-18-9-4-5-12-20(18)19/h4-7,9-14H,1-3,8,15-16H2,(H,22,23)/b14-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.3129 kcal/mol

Physical Properties
Molecular Weight: 305.421 g/mol	logS: -5.88206	SlogP: 4.8597	Reactive groups: 0

Topological Properties
Globularity: 0.0243566	Sterimol/B1: 3.20774	Sterimol/B2: 3.47998	Sterimol/B3: 3.49987
Sterimol/B4: 6.81851	Sterimol/L: 19.7705

Surface and Volume Properties
Accessible surface: 612.464	Positive charged surface: 372.664	Negative charged surface: 228.729	Volume: 325
Hydrophobic surface: 549.616	Hydrophilic surface: 62.848

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.