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MMsINC code: MMs02333248

Type: Neutral
Formula: C₁₃H₂₁N₃O

SMILES:

O=C(NCCN(C)C)C(N)Cc1ccccc1

InChI:

InChI=1/C13H21N3O/c1-16(2)9-8-15-13(17)12(14)10-11-6-4-3-5-7-11/h3-7,12H,8-10,14H2,1-2H3,(H,15,17)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.6904 kcal/mol

Physical Properties
Molecular Weight: 235.331 g/mol	logS: -1.18173	SlogP: 0.23417	Reactive groups: 0

Topological Properties
Globularity: 0.0472925	Sterimol/B1: 2.83946	Sterimol/B2: 3.33267	Sterimol/B3: 3.84689
Sterimol/B4: 5.39238	Sterimol/L: 16.5243

Surface and Volume Properties
Accessible surface: 508.624	Positive charged surface: 385.39	Negative charged surface: 123.234	Volume: 252.5
Hydrophobic surface: 418.81	Hydrophilic surface: 89.814

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

Ions/Tautomers related molecules

MMs02333249
NCID-ZINC01704444