MMsINC Database Search


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MMsINC code: MMs02209523

Type: Neutral
Formula: C₁₇H₂₃N

SMILES:

N(C)c1ccccc1C12CC3CC(C1)CC(C2)C3

InChI:

InChI=1/C17H23N/c1-18-16-5-3-2-4-15(16)17-9-12-6-13(10-17)8-14(7-12)11-17/h2-5,12-14,18H,6-11H2,1H3/t12-,13+,14-,17-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.2123 kcal/mol

Physical Properties
Molecular Weight: 241.378 g/mol	logS: -5.67267	SlogP: 4.1961	Reactive groups: 0

Topological Properties
Globularity: 0.176739	Sterimol/B1: 2.47236	Sterimol/B2: 3.65147	Sterimol/B3: 3.72574
Sterimol/B4: 7.58826	Sterimol/L: 11.8553

Surface and Volume Properties
Accessible surface: 447.854	Positive charged surface: 348.116	Negative charged surface: 99.7375	Volume: 256.75
Hydrophobic surface: 447.854	Hydrophilic surface: 0

Pharmacophoric Properties
Hydrogen bond donors: 1	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.