MMsINC Database Search


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MMsINC code: MMs03047953

Type: Neutral
Formula: C₁₇H₁₉N

SMILES:

N1c2c(CC1c1cc(ccc1)C)cccc2CC

InChI:

InChI=1/C17H19N/c1-3-13-7-5-9-15-11-16(18-17(13)15)14-8-4-6-12(2)10-14/h4-10,16,18H,3,11H2,1-2H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.027 kcal/mol

Physical Properties
Molecular Weight: 237.346 g/mol	logS: -4.28272	SlogP: 4.36216	Reactive groups: 0

Topological Properties
Globularity: 0.111604	Sterimol/B1: 2.54763	Sterimol/B2: 2.64405	Sterimol/B3: 5.42584
Sterimol/B4: 7.3661	Sterimol/L: 14.2444

Surface and Volume Properties
Accessible surface: 492.912	Positive charged surface: 311.468	Negative charged surface: 181.444	Volume: 261.5
Hydrophobic surface: 461.041	Hydrophilic surface: 31.871

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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.