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MMsINC code: MMs00776955

Type: Neutral
Formula: C₂₂H₂₇N₅O₄

SMILES:

O(C)c1ccc(N2CCN(CC2)C(=O)c2cc([N+](=O)[O-])ccc2N2CCNCC2)cc1

InChI:

InChI=1/C22H27N5O4/c1-31-19-5-2-17(3-6-19)24-12-14-26(15-13-24)22(28)20-16-18(27(29)30)4-7-21(20)25-10-8-23-9-11-25/h2-7,16,23H,8-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=257.078 kcal/mol

Physical Properties
Molecular Weight: 425.489 g/mol	logS: -3.97941	SlogP: 1.9754	Reactive groups: 0

Topological Properties
Globularity: 0.103803	Sterimol/B1: 2.68875	Sterimol/B2: 4.8108	Sterimol/B3: 5.48525
Sterimol/B4: 8.40261	Sterimol/L: 17.0237

Surface and Volume Properties
Accessible surface: 675.238	Positive charged surface: 474.986	Negative charged surface: 200.251	Volume: 400.375
Hydrophobic surface: 512.39	Hydrophilic surface: 162.848

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs00776956
CHEMBRIDGE-ZINC04688191