MMsINC Database Search


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MMsINC code: MMs02664205

Type: Neutral
Formula: C₁₈H₂₅NO

SMILES:

O=C(NCCC=1CCCCC=1)CCCc1ccccc1

InChI:

InChI=1/C18H25NO/c20-18(13-7-12-16-8-3-1-4-9-16)19-15-14-17-10-5-2-6-11-17/h1,3-4,8-10H,2,5-7,11-15H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.79 kcal/mol

Physical Properties
Molecular Weight: 271.404 g/mol	logS: -3.95697	SlogP: 4.01597	Reactive groups: 0

Topological Properties
Globularity: 0.0489516	Sterimol/B1: 2.72681	Sterimol/B2: 3.10704	Sterimol/B3: 4.35007
Sterimol/B4: 4.65649	Sterimol/L: 19.2177

Surface and Volume Properties
Accessible surface: 586.798	Positive charged surface: 413.939	Negative charged surface: 172.859	Volume: 300.375
Hydrophobic surface: 527.186	Hydrophilic surface: 59.612

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.