MMsINC Database Search


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MMsINC code: MMs00656230

Type: Neutral
Formula: C₁₈H₂₅NO

SMILES:

O=C(NC1CCCCC1)Cc1cc2CCCCc2cc1

InChI:

InChI=1/C18H25NO/c20-18(19-17-8-2-1-3-9-17)13-14-10-11-15-6-4-5-7-16(15)12-14/h10-12,17H,1-9,13H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.8173 kcal/mol

Physical Properties
Molecular Weight: 271.404 g/mol	logS: -4.93986	SlogP: 3.55671	Reactive groups: 0

Topological Properties
Globularity: 0.0580459	Sterimol/B1: 2.38003	Sterimol/B2: 3.4006	Sterimol/B3: 3.97833
Sterimol/B4: 6.40857	Sterimol/L: 16.6198

Surface and Volume Properties
Accessible surface: 548.747	Positive charged surface: 419.371	Negative charged surface: 129.376	Volume: 290.125
Hydrophobic surface: 512.068	Hydrophilic surface: 36.679

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.