MMsINC Database Search


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MMsINC code: MMs02642989

Type: Neutral
Formula: C₁₈H₂₃N₃O₂

SMILES:

O=[N+]([O-])c1ccc(cc1)CN(Cc1ccccc1)CCN(C)C

InChI:

InChI=1/C18H23N3O2/c1-19(2)12-13-20(14-16-6-4-3-5-7-16)15-17-8-10-18(11-9-17)21(22)23/h3-11H,12-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.1339 kcal/mol

Physical Properties
Molecular Weight: 313.401 g/mol	logS: -3.71235	SlogP: 3.6914	Reactive groups: 0

Topological Properties
Globularity: 0.141863	Sterimol/B1: 2.28332	Sterimol/B2: 3.26925	Sterimol/B3: 4.35995
Sterimol/B4: 9.68021	Sterimol/L: 15.3639

Surface and Volume Properties
Accessible surface: 576.995	Positive charged surface: 364.079	Negative charged surface: 212.915	Volume: 317.125
Hydrophobic surface: 481.736	Hydrophilic surface: 95.259

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

MMs02642990
PUBCHEM-ZINC00234500