MMsINC Database Search


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MMsINC code: MMs00690817

Type: Neutral
Formula: C₁₁H₁₃N

SMILES:

[nH]1c2c(cccc2)c(C)c1CC

InChI:

InChI=1/C11H13N/c1-3-10-8(2)9-6-4-5-7-11(9)12-10/h4-7,12H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.2389 kcal/mol

Physical Properties
Molecular Weight: 159.232 g/mol	logS: -2.35041	SlogP: 3.03869	Reactive groups: 0

Topological Properties
Globularity: 0.0631792	Sterimol/B1: 2.06957	Sterimol/B2: 3.48503	Sterimol/B3: 3.50276
Sterimol/B4: 4.87957	Sterimol/L: 11.7349

Surface and Volume Properties
Accessible surface: 374.196	Positive charged surface: 235.554	Negative charged surface: 133.063	Volume: 176.375
Hydrophobic surface: 327.652	Hydrophilic surface: 46.544

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.