MMsINC Database Search


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MMsINC code: MMs00399780

Type: Neutral
Formula: C₁₄H₂₀N₂O

SMILES:

O=C(NCN1CC(CCC1)C)c1ccccc1

InChI:

InChI=1/C14H20N2O/c1-12-6-5-9-16(10-12)11-15-14(17)13-7-3-2-4-8-13/h2-4,7-8,12H,5-6,9-11H2,1H3,(H,15,17)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.7495 kcal/mol

Physical Properties
Molecular Weight: 232.327 g/mol	logS: -2.09032	SlogP: 2.1058	Reactive groups: 0

Topological Properties
Globularity: 0.0771452	Sterimol/B1: 2.53278	Sterimol/B2: 2.78351	Sterimol/B3: 4.34754
Sterimol/B4: 5.72294	Sterimol/L: 15.0006

Surface and Volume Properties
Accessible surface: 488.373	Positive charged surface: 340.665	Negative charged surface: 147.708	Volume: 248
Hydrophobic surface: 419.719	Hydrophilic surface: 68.654

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

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Ions/Tautomers related molecules: no related molecules available.