MMsINC Database Search


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MMsINC code: MMs00796671

Type: Neutral
Formula: C₁₃H₂₀N₂O

SMILES:

O=C(N(CC)CC)N(Cc1ccccc1)C

InChI:

InChI=1/C13H20N2O/c1-4-15(5-2)13(16)14(3)11-12-9-7-6-8-10-12/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)=93.1829 kcal/mol

Physical Properties
Molecular Weight: 220.316 g/mol	logS: -1.81467	SlogP: 2.8466	Reactive groups: 0

Topological Properties
Globularity: 0.196182	Sterimol/B1: 2.0431	Sterimol/B2: 3.14915	Sterimol/B3: 4.33413
Sterimol/B4: 6.51733	Sterimol/L: 11.6696

Surface and Volume Properties
Accessible surface: 449.251	Positive charged surface: 313.608	Negative charged surface: 135.643	Volume: 238.125
Hydrophobic surface: 376.711	Hydrophilic surface: 72.54

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.