MMsINC Database Search


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MMsINC code: MMs02144310

Type: Neutral
Formula: C₁₄H₂₂N₂O

SMILES:

O=C(N(C(C)C)C(C)C)NCc1ccccc1

InChI:

InChI=1/C14H22N2O/c1-11(2)16(12(3)4)14(17)15-10-13-8-6-5-7-9-13/h5-9,11-12H,10H2,1-4H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.1711 kcal/mol

Physical Properties
Molecular Weight: 234.343 g/mol	logS: -2.57508	SlogP: 3.2814	Reactive groups: 0

Topological Properties
Globularity: 0.150487	Sterimol/B1: 2.50536	Sterimol/B2: 4.13594	Sterimol/B3: 4.22054
Sterimol/B4: 5.22289	Sterimol/L: 14.1686

Surface and Volume Properties
Accessible surface: 483.467	Positive charged surface: 308.8	Negative charged surface: 174.666	Volume: 257.875
Hydrophobic surface: 377.067	Hydrophilic surface: 106.4

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.