MMsINC Database Search


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MMsINC code: MMs00185148

Type: Neutral
Formula: C₂₃H₂₀N₄O₃

SMILES:

O=C(N(Cc1ccccc1)Cc1ccccc1)Cn1ncc2cc([N+](=O)[O-])ccc12

InChI:

InChI=1/C23H20N4O3/c28-23(17-26-22-12-11-21(27(29)30)13-20(22)14-24-26)25(15-18-7-3-1-4-8-18)16-19-9-5-2-6-10-19/h1-14H,15-17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.256 kcal/mol

Physical Properties
Molecular Weight: 400.438 g/mol	logS: -5.95422	SlogP: 4.9727	Reactive groups: 0

Topological Properties
Globularity: 0.0814569	Sterimol/B1: 2.77993	Sterimol/B2: 3.31029	Sterimol/B3: 3.66573
Sterimol/B4: 11.0714	Sterimol/L: 17.3254

Surface and Volume Properties
Accessible surface: 654.808	Positive charged surface: 337.856	Negative charged surface: 310.551	Volume: 379.875
Hydrophobic surface: 525.419	Hydrophilic surface: 129.389

Pharmacophoric Properties
Hydrogen bond donors: 0	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.