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MMsINC code: MMs02327256

Type: Neutral
Formula: C₁₃H₂₀N₂O

SMILES:

O=C(N(C)c1ccccc1)CN(CC)CC

InChI:

InChI=1/C13H20N2O/c1-4-15(5-2)11-13(16)14(3)12-9-7-6-8-10-12/h6-10H,4-5,11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7059 kcal/mol

Physical Properties
Molecular Weight: 220.316 g/mol	logS: -2.03329	SlogP: 1.9912	Reactive groups: 0

Topological Properties
Globularity: 0.150113	Sterimol/B1: 2.4486	Sterimol/B2: 3.94204	Sterimol/B3: 4.34052
Sterimol/B4: 6.27736	Sterimol/L: 13.3578

Surface and Volume Properties
Accessible surface: 479.433	Positive charged surface: 339.742	Negative charged surface: 139.691	Volume: 241.75
Hydrophobic surface: 415.135	Hydrophilic surface: 64.298

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

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Ions/Tautomers related molecules

MMs02327257
NCID-ZINC01696517