MMsINC Database Search


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MMsINC code: MMs00342315

Type: Ionized
Formula: C₁₅H₂₅N₂O₂+

SMILES:

O1CCN(CC1)CC[NH2+]Cc1cc(OCC)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.5942 kcal/mol

Physical Properties
Molecular Weight: 265.377 g/mol	logS: -1.66795	SlogP: 0.7473	Reactive groups: 0

Topological Properties
Globularity: 0.0401369	Sterimol/B1: 2.41896	Sterimol/B2: 3.12908	Sterimol/B3: 3.69481
Sterimol/B4: 6.48742	Sterimol/L: 18.5299

Surface and Volume Properties
Accessible surface: 572.584	Positive charged surface: 464.295	Negative charged surface: 108.29	Volume: 285.25
Hydrophobic surface: 496.267	Hydrophilic surface: 76.317

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00342314
ASINEX-ZINC04488563