MMsINC Database Search


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MMsINC code: MMs03153063

Type: Neutral
Formula: C₂₁H₂₅N₅O₃

SMILES:

Oc1cc(N(CC)CC)ccc1CNc1ncc(n1C)-c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C21H25N5O3/c1-4-25(5-2)17-10-9-16(20(27)12-17)13-22-21-23-14-19(24(21)3)15-7-6-8-18(11-15)26(28)29/h6-12,14,27H,4-5,13H2,1-3H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.0434 kcal/mol

Physical Properties
Molecular Weight: 395.463 g/mol	logS: -5.4545	SlogP: 4.7848	Reactive groups: 0

Topological Properties
Globularity: 0.0454854	Sterimol/B1: 2.45843	Sterimol/B2: 2.84075	Sterimol/B3: 5.51289
Sterimol/B4: 5.77783	Sterimol/L: 21.3189

Surface and Volume Properties
Accessible surface: 692.157	Positive charged surface: 443.496	Negative charged surface: 248.661	Volume: 383.5
Hydrophobic surface: 468.838	Hydrophilic surface: 223.319

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.