MMsINC Database Search


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MMsINC code: MMs00097961

Type: Neutral
Formula: C₁₇H₂₅N₃O₂

SMILES:

O=[N+]([O-])c1ccc(cc1)CN1CCC(N2CCCCC2)CC1

InChI:

InChI=1/C17H25N3O2/c21-20(22)17-6-4-15(5-7-17)14-18-12-8-16(9-13-18)19-10-2-1-3-11-19/h4-7,16H,1-3,8-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.6587 kcal/mol

Physical Properties
Molecular Weight: 303.406 g/mol	logS: -3.25098	SlogP: 3.3115	Reactive groups: 0

Topological Properties
Globularity: 0.072665	Sterimol/B1: 2.44341	Sterimol/B2: 4.42034	Sterimol/B3: 4.80264
Sterimol/B4: 4.89182	Sterimol/L: 16.8814

Surface and Volume Properties
Accessible surface: 556.355	Positive charged surface: 384.513	Negative charged surface: 171.842	Volume: 302.125
Hydrophobic surface: 465.837	Hydrophilic surface: 90.518

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

MMs00097962
ASINEX-ZINC00243785