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MMsINC code: MMs03439955

Type: Ionized
Formula: C₂₂H₂₁N₃O₂

SMILES:

O=C([O-])c1ccc(cc1)C[n+]1c2n(N=C(CC)C(=C2)CC)c2c1cccc2

InChI:

InChI=1/C22H21N3O2/c1-3-16-13-21-24(14-15-9-11-17(12-10-15)22(26)27)19-7-5-6-8-20(19)25(21)23-18(16)4-2/h5-13H,3-4,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2152 kcal/mol

Physical Properties
Molecular Weight: 359.429 g/mol	logS: -5.30534	SlogP: 3.0281	Reactive groups: 0

Topological Properties
Globularity: 0.119558	Sterimol/B1: 2.44554	Sterimol/B2: 2.65518	Sterimol/B3: 6.17777
Sterimol/B4: 9.84031	Sterimol/L: 16.8094

Surface and Volume Properties
Accessible surface: 623.773	Positive charged surface: 369.501	Negative charged surface: 254.272	Volume: 358.5
Hydrophobic surface: 454.066	Hydrophilic surface: 169.707

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 2
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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Parent related molecule:

MMs03439954
PUBCHEM-ZINC05908532