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MMsINC code: MMs00480430

Type: Neutral
Formula: C₁₂H₁₉N₃

SMILES:

N1CCNCC1c1ccc(N(C)C)cc1

InChI:

InChI=1/C12H19N3/c1-15(2)11-5-3-10(4-6-11)12-9-13-7-8-14-12/h3-6,12-14H,7-9H2,1-2H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.3537 kcal/mol

Physical Properties
Molecular Weight: 205.305 g/mol	logS: -0.96857	SlogP: 1.082	Reactive groups: 0

Topological Properties
Globularity: 0.0731189	Sterimol/B1: 2.90099	Sterimol/B2: 3.16291	Sterimol/B3: 3.38719
Sterimol/B4: 4.6334	Sterimol/L: 14.1046

Surface and Volume Properties
Accessible surface: 442.031	Positive charged surface: 379.392	Negative charged surface: 62.6383	Volume: 222.25
Hydrophobic surface: 388.577	Hydrophilic surface: 53.454

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

MMs00480431
AURORAFEINCHEMIE-ZINC06733593