MMsINC Database Search


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MMsINC code: MMs02745980

Type: Neutral
Formula: C₁₁H₁₃N

SMILES:

[nH]1c2c(cc1CCC)cccc2

InChI:

InChI=1/C11H13N/c1-2-5-10-8-9-6-3-4-7-11(9)12-10/h3-4,6-8,12H,2,5H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.4364 kcal/mol

Physical Properties
Molecular Weight: 159.232 g/mol	logS: -2.70516	SlogP: 3.12037	Reactive groups: 0

Topological Properties
Globularity: 0.044388	Sterimol/B1: 2.43611	Sterimol/B2: 3.22635	Sterimol/B3: 3.95047
Sterimol/B4: 3.96382	Sterimol/L: 12.6313

Surface and Volume Properties
Accessible surface: 383.776	Positive charged surface: 248.991	Negative charged surface: 129.527	Volume: 175
Hydrophobic surface: 336.288	Hydrophilic surface: 47.488

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.