MMsINC Database Search


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MMsINC code: MMs02674437

Type: Neutral
Formula: C₁₄H₂₂N₂O

SMILES:

O=C(Nc1c(cccc1CC)CC)NC(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.1109 kcal/mol

Physical Properties
Molecular Weight: 234.343 g/mol	logS: -3.43399	SlogP: 3.34124	Reactive groups: 0

Topological Properties
Globularity: 0.122899	Sterimol/B1: 2.24213	Sterimol/B2: 2.44015	Sterimol/B3: 4.66902
Sterimol/B4: 9.16381	Sterimol/L: 13.2844

Surface and Volume Properties
Accessible surface: 494.721	Positive charged surface: 337.404	Negative charged surface: 157.317	Volume: 255.625
Hydrophobic surface: 374.044	Hydrophilic surface: 120.677

Pharmacophoric Properties
Hydrogen bond donors: 2	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.