MMsINC Database Search


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MMsINC code: MMs00643505

Type: Neutral
Formula: C₂₂H₂₆N₄O₃

SMILES:

Oc1ccc2c(n(c(\C=C\N(C)C)c2[N+](=O)[O-])-c2ccc(cc2)C)c1CN(C)C

InChI:

InChI=1/C22H26N4O3/c1-15-6-8-16(9-7-15)25-19(12-13-23(2)3)22(26(28)29)17-10-11-20(27)18(21(17)25)14-24(4)5/h6-13,27H,14H2,1-5H3/b13-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=175.175 kcal/mol

Physical Properties
Molecular Weight: 394.475 g/mol	logS: -4.46324	SlogP: 4.41302	Reactive groups: 0

Topological Properties
Globularity: 0.131469	Sterimol/B1: 2.03378	Sterimol/B2: 3.56635	Sterimol/B3: 4.57253
Sterimol/B4: 11.4958	Sterimol/L: 14.4773

Surface and Volume Properties
Accessible surface: 641.955	Positive charged surface: 441.469	Negative charged surface: 195.629	Volume: 387.375
Hydrophobic surface: 525.982	Hydrophilic surface: 115.973

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00643508
CHEMBRIDGE-ZINC00754584