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MMsINC code: MMs00480433

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7219 kcal/mol

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

Topological Properties
Globularity: 0.0557429	Sterimol/B1: 2.88628	Sterimol/B2: 3.03612	Sterimol/B3: 3.34608
Sterimol/B4: 4.60921	Sterimol/L: 14.2254

Surface and Volume Properties
Accessible surface: 440.678	Positive charged surface: 368.66	Negative charged surface: 72.0183	Volume: 221.375
Hydrophobic surface: 394.692	Hydrophilic surface: 45.986

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

MMs00480435
AURORAFEINCHEMIE-ZINC06733594