MMsINC Database Search


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MMsINC code: MMs02273434

Type: Tautomer
Formula: C₁₅H₂₀N₂

SMILES:

[nH]1c2c(CCN(CCC)C2C)c2c1cccc2

InChI:

InChI=1/C15H20N2/c1-3-9-17-10-8-13-12-6-4-5-7-14(12)16-15(13)11(17)2/h4-7,11,16H,3,8-10H2,1-2H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.3482 kcal/mol

Physical Properties
Molecular Weight: 228.339 g/mol	logS: -2.73921	SlogP: 3.59247	Reactive groups: 0

Topological Properties
Globularity: 0.0397989	Sterimol/B1: 2.79238	Sterimol/B2: 3.44893	Sterimol/B3: 3.72222
Sterimol/B4: 5.06625	Sterimol/L: 15.1812

Surface and Volume Properties
Accessible surface: 467.507	Positive charged surface: 325.786	Negative charged surface: 136.195	Volume: 247.125
Hydrophobic surface: 403.8	Hydrophilic surface: 63.707

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

search links for this molecule:

Parent related molecule:

MMs02273433
NCID-ZINC01627165