MMsINC Database Search


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MMsINC code: MMs02630936

Type: Neutral
Formula: C₁₃H₂₀N₂O

SMILES:

O=C(NCC(C)C)c1cc(N(C)C)ccc1

InChI:

InChI=1/C13H20N2O/c1-10(2)9-14-13(16)11-6-5-7-12(8-11)15(3)4/h5-8,10H,9H2,1-4H3,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.6716 kcal/mol

Physical Properties
Molecular Weight: 220.316 g/mol	logS: -2.18917	SlogP: 2.1384	Reactive groups: 0

Topological Properties
Globularity: 0.0273187	Sterimol/B1: 2.39863	Sterimol/B2: 3.61885	Sterimol/B3: 3.76212
Sterimol/B4: 4.86374	Sterimol/L: 15.6039

Surface and Volume Properties
Accessible surface: 481.03	Positive charged surface: 355.742	Negative charged surface: 125.288	Volume: 239.75
Hydrophobic surface: 398.865	Hydrophilic surface: 82.165

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: no related molecules available.