MMsINC Database Search


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MMsINC code: MMs00651509

Type: Neutral
Formula: C₂₁H₂₃NO

SMILES:

O=C(NCCC=1CCCCC=1)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C21H23NO/c23-21(22-16-15-17-7-3-1-4-8-17)20-13-11-19(12-14-20)18-9-5-2-6-10-18/h2,5-7,9-14H,1,3-4,8,15-16H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6693 kcal/mol

Physical Properties
Molecular Weight: 305.421 g/mol	logS: -5.92474	SlogP: 4.9739	Reactive groups: 0

Topological Properties
Globularity: 0.0239002	Sterimol/B1: 3.38602	Sterimol/B2: 3.5326	Sterimol/B3: 3.5617
Sterimol/B4: 5.04365	Sterimol/L: 20.7464

Surface and Volume Properties
Accessible surface: 607.808	Positive charged surface: 362.788	Negative charged surface: 233.949	Volume: 324.25
Hydrophobic surface: 552.232	Hydrophilic surface: 55.576

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.