MMsINC Database Search


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MMsINC code: MMs00616271

Type: Neutral
Formula: C₁₄H₂₂N₂O

SMILES:

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

InChI:

InChI=1/C14H22N2O/c1-5-6-11(2)15-14(17)12-7-9-13(10-8-12)16(3)4/h7-11H,5-6H2,1-4H3,(H,15,17)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.5371 kcal/mol

Physical Properties
Molecular Weight: 234.343 g/mol	logS: -2.82983	SlogP: 2.671	Reactive groups: 0

Topological Properties
Globularity: 0.0601618	Sterimol/B1: 2.17461	Sterimol/B2: 2.58452	Sterimol/B3: 4.40354
Sterimol/B4: 6.71932	Sterimol/L: 15.3972

Surface and Volume Properties
Accessible surface: 511.067	Positive charged surface: 377.979	Negative charged surface: 133.088	Volume: 258.375
Hydrophobic surface: 435.022	Hydrophilic surface: 76.045

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