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MMsINC code: MMs02248474

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)=185.863 kcal/mol

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

Topological Properties
Globularity: 0.280314	Sterimol/B1: 3.58318	Sterimol/B2: 4.59269	Sterimol/B3: 5.84148
Sterimol/B4: 5.85458	Sterimol/L: 12.4266

Surface and Volume Properties
Accessible surface: 487.76	Positive charged surface: 378.278	Negative charged surface: 109.482	Volume: 287.875
Hydrophobic surface: 452.571	Hydrophilic surface: 35.189

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

MMs02248475
NCID-ZINC01594096