MMsINC Database Search


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MMsINC code: MMs00622012

Type: Neutral
Formula: C₁₈H₂₇NO

SMILES:

O=C(NC1CCCCCCC1)CCCc1ccccc1

InChI:

InChI=1/C18H27NO/c20-18(15-9-12-16-10-5-4-6-11-16)19-17-13-7-2-1-3-8-14-17/h4-6,10-11,17H,1-3,7-9,12-15H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.7465 kcal/mol

Physical Properties
Molecular Weight: 273.42 g/mol	logS: -4.4912	SlogP: 4.23837	Reactive groups: 0

Topological Properties
Globularity: 0.0778009	Sterimol/B1: 3.11307	Sterimol/B2: 3.14081	Sterimol/B3: 4.68793
Sterimol/B4: 4.95408	Sterimol/L: 16.7707

Surface and Volume Properties
Accessible surface: 564.53	Positive charged surface: 393.297	Negative charged surface: 171.233	Volume: 300.5
Hydrophobic surface: 527.006	Hydrophilic surface: 37.524

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.