MMsINC Database Search


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MMsINC code: MMs01252434

Type: Ionized
Formula: C₁₅H₂₅N₂O+

SMILES:

OC(CNCC1[NH+](CCC1)CC)c1ccccc1

InChI:

InChI=1/C15H24N2O/c1-2-17-10-6-9-14(17)11-16-12-15(18)13-7-4-3-5-8-13/h3-5,7-8,14-16,18H,2,6,9-12H2,1H3/p+1/t14-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.803 kcal/mol

Physical Properties
Molecular Weight: 249.378 g/mol	logS: -1.67593	SlogP: 0.4723	Reactive groups: 0

Topological Properties
Globularity: 0.0843058	Sterimol/B1: 2.44589	Sterimol/B2: 3.54704	Sterimol/B3: 3.94139
Sterimol/B4: 7.19235	Sterimol/L: 15.4393

Surface and Volume Properties
Accessible surface: 527.403	Positive charged surface: 393.298	Negative charged surface: 134.105	Volume: 274.25
Hydrophobic surface: 452.811	Hydrophilic surface: 74.592

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs01252433
ENAMINE-ZINC02616052