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MMsINC code: MMs02486315

Type: Neutral
Formula: C₁₈H₂₇NO

SMILES:

OC1CN(CCC1(C1CCCCC1)c1ccccc1)C

InChI:

InChI=1/C18H27NO/c1-19-13-12-18(17(20)14-19,15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2,4-5,8-9,16-17,20H,3,6-7,10-14H2,1H3/t17-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=174.876 kcal/mol

Physical Properties
Molecular Weight: 273.42 g/mol	logS: -4.01626	SlogP: 3.2011	Reactive groups: 0

Topological Properties
Globularity: 0.24651	Sterimol/B1: 3.58196	Sterimol/B2: 3.88995	Sterimol/B3: 5.34129
Sterimol/B4: 6.34135	Sterimol/L: 12.3689

Surface and Volume Properties
Accessible surface: 492.962	Positive charged surface: 381.45	Negative charged surface: 111.513	Volume: 289
Hydrophobic surface: 459.54	Hydrophilic surface: 33.422

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02486316
NCID-ZINC05699660