MMsINC Database Search


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MMsINC code: MMs03024288

Type: Neutral
Formula: C₁₃H₁₉N₃O

SMILES:

O=C(NC)N1CC(N(C)c2ccccc2)CC1

InChI:

InChI=1/C13H19N3O/c1-14-13(17)16-9-8-12(10-16)15(2)11-6-4-3-5-7-11/h3-7,12H,8-10H2,1-2H3,(H,14,17)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.5903 kcal/mol

Physical Properties
Molecular Weight: 233.315 g/mol	logS: -1.5707	SlogP: 1.5365	Reactive groups: 0

Topological Properties
Globularity: 0.0857453	Sterimol/B1: 3.02489	Sterimol/B2: 3.80474	Sterimol/B3: 4.59168
Sterimol/B4: 4.90418	Sterimol/L: 15.3971

Surface and Volume Properties
Accessible surface: 475.197	Positive charged surface: 356.726	Negative charged surface: 118.472	Volume: 242.125
Hydrophobic surface: 422.481	Hydrophilic surface: 52.716

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: no related molecules available.