MMsINC Database Search


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MMsINC code: MMs02880105

Type: Neutral
Formula: C₁₃H₂₀N₂O

SMILES:

O=C(Nc1ccc(cc1)C)N(CCCC)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.8021 kcal/mol

Physical Properties
Molecular Weight: 220.316 g/mol	logS: -2.84032	SlogP: 3.25882	Reactive groups: 0

Topological Properties
Globularity: 0.0336649	Sterimol/B1: 2.25028	Sterimol/B2: 2.29795	Sterimol/B3: 3.77671
Sterimol/B4: 6.54266	Sterimol/L: 15.7202

Surface and Volume Properties
Accessible surface: 485.919	Positive charged surface: 352.496	Negative charged surface: 133.422	Volume: 239.375
Hydrophobic surface: 432.83	Hydrophilic surface: 53.089

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.