MMsINC Database Search


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MMsINC code: MMs01782101

Type: Neutral
Formula: C₁₇H₂₁N

SMILES:

[nH]1c2CCC3(CCCCC3)Cc2c2c1cccc2

InChI:

InChI=1/C17H21N/c1-4-9-17(10-5-1)11-8-16-14(12-17)13-6-2-3-7-15(13)18-16/h2-3,6-7,18H,1,4-5,8-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.9817 kcal/mol

Physical Properties
Molecular Weight: 239.362 g/mol	logS: -5.23765	SlogP: 4.60704	Reactive groups: 0

Topological Properties
Globularity: 0.102864	Sterimol/B1: 2.58511	Sterimol/B2: 3.5826	Sterimol/B3: 3.95976
Sterimol/B4: 5.64107	Sterimol/L: 14.2014

Surface and Volume Properties
Accessible surface: 458.425	Positive charged surface: 323.242	Negative charged surface: 129.591	Volume: 254.125
Hydrophobic surface: 431.812	Hydrophilic surface: 26.613

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.