MMsINC Database Search


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MMsINC code: MMs03023080

Type: Neutral
Formula: C₁₄H₂₂N₂O

SMILES:

O=C(NC(C)c1ccccc1)C(NCCC)C

InChI:

InChI=1/C14H22N2O/c1-4-10-15-12(3)14(17)16-11(2)13-8-6-5-7-9-13/h5-9,11-12,15H,4,10H2,1-3H3,(H,16,17)/t11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.1698 kcal/mol

Physical Properties
Molecular Weight: 234.343 g/mol	logS: -2.48135	SlogP: 2.3474	Reactive groups: 0

Topological Properties
Globularity: 0.0600044	Sterimol/B1: 3.0863	Sterimol/B2: 3.59628	Sterimol/B3: 3.78505
Sterimol/B4: 4.4029	Sterimol/L: 16.8176

Surface and Volume Properties
Accessible surface: 517.556	Positive charged surface: 343.378	Negative charged surface: 174.178	Volume: 259.75
Hydrophobic surface: 410.26	Hydrophilic surface: 107.296

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs03023081
PUBCHEM-ZINC03615971