MMsINC Database Search


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MMsINC code: MMs03153868

Type: Neutral
Formula: C₂₄H₂₂N₄O₃

SMILES:

O(Cc1ccccc1)c1cc(ccc1)CNc1ncc(n1C)-c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C24H22N4O3/c1-27-23(20-10-6-11-21(14-20)28(29)30)16-26-24(27)25-15-19-9-5-12-22(13-19)31-17-18-7-3-2-4-8-18/h2-14,16H,15,17H2,1H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.32 kcal/mol

Physical Properties
Molecular Weight: 414.465 g/mol	logS: -7.0529	SlogP: 6.0784	Reactive groups: 0

Topological Properties
Globularity: 0.0621351	Sterimol/B1: 3.63025	Sterimol/B2: 4.9538	Sterimol/B3: 5.27767
Sterimol/B4: 5.7382	Sterimol/L: 21.013

Surface and Volume Properties
Accessible surface: 725.468	Positive charged surface: 417.535	Negative charged surface: 307.933	Volume: 395
Hydrophobic surface: 596.385	Hydrophilic surface: 129.083

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.