MMsINC Database Search


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MMsINC code: MMs03048025

Type: Neutral
Formula: C₁₇H₁₉N

SMILES:

N1c2c(CC1c1ccccc1)cccc2C(C)C

InChI:

InChI=1/C17H19N/c1-12(2)15-10-6-9-14-11-16(18-17(14)15)13-7-4-3-5-8-13/h3-10,12,16,18H,11H2,1-2H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.774 kcal/mol

Physical Properties
Molecular Weight: 237.346 g/mol	logS: -4.32402	SlogP: 4.61477	Reactive groups: 0

Topological Properties
Globularity: 0.206595	Sterimol/B1: 2.4585	Sterimol/B2: 3.87975	Sterimol/B3: 5.3516
Sterimol/B4: 5.35255	Sterimol/L: 13.0403

Surface and Volume Properties
Accessible surface: 472.007	Positive charged surface: 299.893	Negative charged surface: 172.114	Volume: 259.625
Hydrophobic surface: 409.801	Hydrophilic surface: 62.206

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.