MMsINC Database Search


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MMsINC code: MMs02880102

Type: Neutral
Formula: C₁₄H₂₂N₂O

SMILES:

O=C(Nc1ccc(cc1C)C)N(CCCC)C

InChI:

InChI=1/C14H22N2O/c1-5-6-9-16(4)14(17)15-13-8-7-11(2)10-12(13)3/h7-8,10H,5-6,9H2,1-4H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.2739 kcal/mol

Physical Properties
Molecular Weight: 234.343 g/mol	logS: -3.00079	SlogP: 3.56724	Reactive groups: 0

Topological Properties
Globularity: 0.0729235	Sterimol/B1: 2.15668	Sterimol/B2: 2.81723	Sterimol/B3: 4.79021
Sterimol/B4: 5.77169	Sterimol/L: 15.8526

Surface and Volume Properties
Accessible surface: 511.278	Positive charged surface: 368.56	Negative charged surface: 142.717	Volume: 257.375
Hydrophobic surface: 463.825	Hydrophilic surface: 47.453

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.