MMsINC Database Search


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MMsINC code: MMs03257017

Type: Neutral
Formula: C₁₇H₂₁N

SMILES:

n1(cc(c2c1cccc2)\C=C\C1CCCCC1)C

InChI:

InChI=1/C17H21N/c1-18-13-15(16-9-5-6-10-17(16)18)12-11-14-7-3-2-4-8-14/h5-6,9-14H,2-4,7-8H2,1H3/b12-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.6136 kcal/mol

Physical Properties
Molecular Weight: 239.362 g/mol	logS: -5.15649	SlogP: 5.131	Reactive groups: 0

Topological Properties
Globularity: 0.0559288	Sterimol/B1: 2.24432	Sterimol/B2: 3.62541	Sterimol/B3: 3.62589
Sterimol/B4: 7.7753	Sterimol/L: 15.6189

Surface and Volume Properties
Accessible surface: 507.508	Positive charged surface: 351.16	Negative charged surface: 150.784	Volume: 266.875
Hydrophobic surface: 488.703	Hydrophilic surface: 18.805

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.