MMsINC Database Search


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MMsINC code: MMs00714226

Type: Neutral
Formula: C₂₀H₂₅N₃O₂

SMILES:

O=[N+]([O-])c1ccc(cc1)CN1CCN(CC1)CCCc1ccccc1

InChI:

InChI=1/C20H25N3O2/c24-23(25)20-10-8-19(9-11-20)17-22-15-13-21(14-16-22)12-4-7-18-5-2-1-3-6-18/h1-3,5-6,8-11H,4,7,12-17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.436 kcal/mol

Physical Properties
Molecular Weight: 339.439 g/mol	logS: -4.12443	SlogP: 3.61157	Reactive groups: 0

Topological Properties
Globularity: 0.0577917	Sterimol/B1: 2.89185	Sterimol/B2: 3.72881	Sterimol/B3: 4.15802
Sterimol/B4: 7.45413	Sterimol/L: 18.1382

Surface and Volume Properties
Accessible surface: 639.465	Positive charged surface: 403.172	Negative charged surface: 236.293	Volume: 343.25
Hydrophobic surface: 548.578	Hydrophilic surface: 90.887

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

MMs00714227
CHEMBRIDGE-ZINC02734776