MMsINC Database Search


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MMsINC code: MMs03060237

Type: Ionized
Formula: C₁₅H₂₅N₂O+

SMILES:

O(CC)c1cc(ccc1)C([NH+]1CCNCC1)CC

InChI:

InChI=1/C15H24N2O/c1-3-15(17-10-8-16-9-11-17)13-6-5-7-14(12-13)18-4-2/h5-7,12,15-16H,3-4,8-11H2,1-2H3/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.8872 kcal/mol

Physical Properties
Molecular Weight: 249.378 g/mol	logS: -2.05429	SlogP: 1.12	Reactive groups: 0

Topological Properties
Globularity: 0.237741	Sterimol/B1: 2.39845	Sterimol/B2: 3.26146	Sterimol/B3: 5.99972
Sterimol/B4: 7.62209	Sterimol/L: 14.002

Surface and Volume Properties
Accessible surface: 516.992	Positive charged surface: 406.591	Negative charged surface: 110.401	Volume: 277.25
Hydrophobic surface: 429.843	Hydrophilic surface: 87.149

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs03060236
PUBCHEM-ZINC03729213