MMsINC Database Search


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MMsINC code: MMs00095633

Type: Ionized
Formula: C₁₅H₂₅N₂O₂+

SMILES:

O(C(C)C)c1ccccc1OCC[NH+]1CCNCC1

InChI:

InChI=1/C15H24N2O2/c1-13(2)19-15-6-4-3-5-14(15)18-12-11-17-9-7-16-8-10-17/h3-6,13,16H,7-12H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5777 kcal/mol

Physical Properties
Molecular Weight: 265.377 g/mol	logS: -1.92934	SlogP: 0.3407	Reactive groups: 0

Topological Properties
Globularity: 0.34987	Sterimol/B1: 2.48895	Sterimol/B2: 4.38589	Sterimol/B3: 4.42495
Sterimol/B4: 8.08218	Sterimol/L: 12.2418

Surface and Volume Properties
Accessible surface: 483.338	Positive charged surface: 372.02	Negative charged surface: 111.317	Volume: 287.5
Hydrophobic surface: 395.508	Hydrophilic surface: 87.83

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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

search links for this molecule:

Parent related molecule:

MMs00095632
ASINEX-ZINC00235613