MMsINC Database Search


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MMsINC code: MMs02636729

Type: Neutral
Formula: C₁₇H₂₅N₃O₂

SMILES:

O=[N+]([O-])c1ccc(cc1)CN1CCN(CC1)C1CCCCC1

InChI:

InChI=1/C17H25N3O2/c21-20(22)17-8-6-15(7-9-17)14-18-10-12-19(13-11-18)16-4-2-1-3-5-16/h6-9,16H,1-5,10-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.604 kcal/mol

Physical Properties
Molecular Weight: 303.406 g/mol	logS: -3.56443	SlogP: 3.3115	Reactive groups: 0

Topological Properties
Globularity: 0.104885	Sterimol/B1: 2.8213	Sterimol/B2: 4.13681	Sterimol/B3: 4.75978
Sterimol/B4: 5.52241	Sterimol/L: 15.9717

Surface and Volume Properties
Accessible surface: 555.577	Positive charged surface: 382.949	Negative charged surface: 172.628	Volume: 303.75
Hydrophobic surface: 463.795	Hydrophilic surface: 91.782

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

MMs02636730
PUBCHEM-ZINC00178723