MMsINC Database Search


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MMsINC code: MMs00644075

Type: Tautomer
Formula: C₁₇H₂₇N₃

SMILES:

N(C)(C)c1ccc(cc1)\C=C/CN1CCCN(CC1)C

InChI:

InChI=1/C17H27N3/c1-18(2)17-9-7-16(8-10-17)6-4-12-20-13-5-11-19(3)14-15-20/h4,6-10H,5,11-15H2,1-3H3/b6-4-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.286 kcal/mol

Physical Properties
Molecular Weight: 273.424 g/mol	logS: -1.93806	SlogP: 2.4033	Reactive groups: 0

Topological Properties
Globularity: 0.0713029	Sterimol/B1: 3.28222	Sterimol/B2: 3.4856	Sterimol/B3: 3.71618
Sterimol/B4: 5.80081	Sterimol/L: 16.7677

Surface and Volume Properties
Accessible surface: 554.389	Positive charged surface: 468.065	Negative charged surface: 86.3243	Volume: 302.375
Hydrophobic surface: 540.104	Hydrophilic surface: 14.285

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs00644072
CHEMBRIDGE-ZINC00757483