MMsINC Database Search


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MMsINC code: MMs02915576

Type: Neutral
Formula: C₁₆H₂₅NO

SMILES:

O=C(NCCCCc1ccccc1)CCCCC

InChI:

InChI=1/C16H25NO/c1-2-3-5-13-16(18)17-14-9-8-12-15-10-6-4-7-11-15/h4,6-7,10-11H,2-3,5,8-9,12-14H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.6432 kcal/mol

Physical Properties
Molecular Weight: 247.382 g/mol	logS: -4.06426	SlogP: 3.70577	Reactive groups: 0

Topological Properties
Globularity: 0.0299837	Sterimol/B1: 3.10289	Sterimol/B2: 3.30233	Sterimol/B3: 3.62873
Sterimol/B4: 3.6418	Sterimol/L: 20.8222

Surface and Volume Properties
Accessible surface: 574.352	Positive charged surface: 413.539	Negative charged surface: 160.813	Volume: 282.25
Hydrophobic surface: 502.071	Hydrophilic surface: 72.281

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.