MMsINC Database Search


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MMsINC code: MMs03401205

Type: Neutral
Formula: C₁₂H₁₉N

SMILES:

NC(Cc1ccccc1)CCCC

InChI:

InChI=1/C12H19N/c1-2-3-9-12(13)10-11-7-5-4-6-8-11/h4-8,12H,2-3,9-10,13H2,1H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.6325 kcal/mol

Physical Properties
Molecular Weight: 177.291 g/mol	logS: -2.67069	SlogP: 2.74657	Reactive groups: 0

Topological Properties
Globularity: 0.0745352	Sterimol/B1: 2.16747	Sterimol/B2: 3.60212	Sterimol/B3: 3.6258
Sterimol/B4: 4.09814	Sterimol/L: 14.7689

Surface and Volume Properties
Accessible surface: 433.752	Positive charged surface: 300.916	Negative charged surface: 132.836	Volume: 208.75
Hydrophobic surface: 371.427	Hydrophilic surface: 62.325

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

MMs03401206
PUBCHEM-ZINC05822208