MMsINC Database Search


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MMsINC code: MMs00692175

Type: Neutral
Formula: C₂₄H₁₈N₂O₃

SMILES:

O=C(N(c1ccc(cc1)C)c1cc2c(cc1)cccc2)c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C24H18N2O3/c1-17-9-12-21(13-10-17)25(22-14-11-18-5-2-3-6-19(18)15-22)24(27)20-7-4-8-23(16-20)26(28)29/h2-16H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=195.757 kcal/mol

Physical Properties
Molecular Weight: 382.419 g/mol	logS: -8.21477	SlogP: 6.03492	Reactive groups: 0

Topological Properties
Globularity: 0.0405257	Sterimol/B1: 2.3733	Sterimol/B2: 3.14744	Sterimol/B3: 3.2954
Sterimol/B4: 11.2538	Sterimol/L: 16.3726

Surface and Volume Properties
Accessible surface: 608.031	Positive charged surface: 294.905	Negative charged surface: 303.227	Volume: 359.5
Hydrophobic surface: 503.528	Hydrophilic surface: 104.503

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.