MMsINC Database Search


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MMsINC code: MMs02358927

Type: Neutral
Formula: C₁₄H₂₂N₂O

SMILES:

O=C(N(CC)c1cc(ccc1)C)NCCCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.847 kcal/mol

Physical Properties
Molecular Weight: 234.343 g/mol	logS: -3.16753	SlogP: 3.33102	Reactive groups: 0

Topological Properties
Globularity: 0.0792655	Sterimol/B1: 3.55303	Sterimol/B2: 3.66971	Sterimol/B3: 3.98613
Sterimol/B4: 5.22172	Sterimol/L: 15.9338

Surface and Volume Properties
Accessible surface: 516.682	Positive charged surface: 361.894	Negative charged surface: 154.788	Volume: 259.25
Hydrophobic surface: 442.087	Hydrophilic surface: 74.595

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.