MMsINC Database Search


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MMsINC code: MMs02170127

Type: Neutral
Formula: C₁₈H₂₁N₃O₂

SMILES:

O=[N+]([O-])c1ccccc1NC1CCN(CC1)Cc1ccccc1

InChI:

InChI=1/C18H21N3O2/c22-21(23)18-9-5-4-8-17(18)19-16-10-12-20(13-11-16)14-15-6-2-1-3-7-15/h1-9,16,19H,10-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.3003 kcal/mol

Physical Properties
Molecular Weight: 311.385 g/mol	logS: -4.18974	SlogP: 3.9377	Reactive groups: 0

Topological Properties
Globularity: 0.109387	Sterimol/B1: 2.99311	Sterimol/B2: 3.21735	Sterimol/B3: 5.2304
Sterimol/B4: 5.71374	Sterimol/L: 15.7456

Surface and Volume Properties
Accessible surface: 564.047	Positive charged surface: 336.05	Negative charged surface: 227.997	Volume: 305.625
Hydrophobic surface: 478.454	Hydrophilic surface: 85.593

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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

MMs02170128
MAYBRIDGE-ZINC04347634