MMsINC Database Search


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MMsINC code: MMs00762107

Type: Neutral
Formula: C₂₁H₂₄N₄O₄

SMILES:

O=C(Nc1ccc(N2CCN(CC2)C(=O)CCC)cc1)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C21H24N4O4/c1-2-3-20(26)24-14-12-23(13-15-24)18-10-6-17(7-11-18)22-21(27)16-4-8-19(9-5-16)25(28)29/h4-11H,2-3,12-15H2,1H3,(H,22,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=170.632 kcal/mol

Physical Properties
Molecular Weight: 396.447 g/mol	logS: -5.01228	SlogP: 3.2958	Reactive groups: 0

Topological Properties
Globularity: 0.0311783	Sterimol/B1: 2.26838	Sterimol/B2: 2.5179	Sterimol/B3: 5.15701
Sterimol/B4: 5.59402	Sterimol/L: 23.4696

Surface and Volume Properties
Accessible surface: 685.676	Positive charged surface: 414.54	Negative charged surface: 271.136	Volume: 372.125
Hydrophobic surface: 499.917	Hydrophilic surface: 185.759

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: no related molecules available.