MMsINC Database Search


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MMsINC code: MMs03236541

Type: Neutral
Formula: C₁₃H₂₀N₂O

SMILES:

O=C(N(C)c1ccccc1)N(CCCC)C

InChI:

InChI=1/C13H20N2O/c1-4-5-11-14(2)13(16)15(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)=125.814 kcal/mol

Physical Properties
Molecular Weight: 220.316 g/mol	logS: -2.26041	SlogP: 2.9747	Reactive groups: 0

Topological Properties
Globularity: 0.0427931	Sterimol/B1: 2.40822	Sterimol/B2: 3.46417	Sterimol/B3: 3.72937
Sterimol/B4: 6.00357	Sterimol/L: 14.9161

Surface and Volume Properties
Accessible surface: 471.6	Positive charged surface: 343.8	Negative charged surface: 127.8	Volume: 238.125
Hydrophobic surface: 431.048	Hydrophilic surface: 40.552

Pharmacophoric Properties
Hydrogen bond donors: 0	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.