MMsINC Database Search


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MMsINC code: MMs02342348

Type: Neutral
Formula: C₁₇H₂₁N

SMILES:

N#CC(CCC)(C=1CCCCC=1)c1ccccc1

InChI:

InChI=1/C17H21N/c1-2-13-17(14-18,15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3,5-6,9-11H,2,4,7-8,12-13H2,1H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.26 kcal/mol

Physical Properties
Molecular Weight: 239.362 g/mol	logS: -4.98948	SlogP: 4.74848	Reactive groups: 0

Topological Properties
Globularity: 0.268148	Sterimol/B1: 2.0299	Sterimol/B2: 2.83243	Sterimol/B3: 6.46319
Sterimol/B4: 7.7091	Sterimol/L: 12.2446

Surface and Volume Properties
Accessible surface: 473.506	Positive charged surface: 296.326	Negative charged surface: 177.18	Volume: 262.25
Hydrophobic surface: 390.905	Hydrophilic surface: 82.601

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

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.