MMsINC Database Search


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MMsINC code: MMs02249182

Type: Neutral
Formula: C₁₆H₁₇N

SMILES:

N(C)(C)c1cc2CCc3c(-c2cc1)cccc3

InChI:

InChI=1/C16H17N/c1-17(2)14-9-10-16-13(11-14)8-7-12-5-3-4-6-15(12)16/h3-6,9-11H,7-8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5596 kcal/mol

Physical Properties
Molecular Weight: 223.319 g/mol	logS: -4.58447	SlogP: 3.51814	Reactive groups: 0

Topological Properties
Globularity: 0.0240511	Sterimol/B1: 2.83549	Sterimol/B2: 2.87565	Sterimol/B3: 3.0661
Sterimol/B4: 5.73831	Sterimol/L: 14.3185

Surface and Volume Properties
Accessible surface: 453.033	Positive charged surface: 314.576	Negative charged surface: 129.614	Volume: 242.625
Hydrophobic surface: 452.801	Hydrophilic surface: 0.23200000000003

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.