MMsINC Database Search


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MMsINC code: MMs03134329

Type: Neutral
Formula: C₁₄H₂₂N₂O

SMILES:

O=C(NC(CC)CC)c1ccc(N(C)C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.0645 kcal/mol

Physical Properties
Molecular Weight: 234.343 g/mol	logS: -2.51638	SlogP: 2.671	Reactive groups: 0

Topological Properties
Globularity: 0.0661074	Sterimol/B1: 2.17259	Sterimol/B2: 2.67691	Sterimol/B3: 4.3265
Sterimol/B4: 7.02368	Sterimol/L: 14.4928

Surface and Volume Properties
Accessible surface: 493.042	Positive charged surface: 370.33	Negative charged surface: 122.712	Volume: 258.75
Hydrophobic surface: 431.508	Hydrophilic surface: 61.534

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.