MMsINC Database Search


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MMsINC code: MMs02178285

Type: Neutral
Formula: C₂₂H₁₈N₂O₃

SMILES:

OC1c2cc(\C=C\c3ccccc3)c([N+](=O)[O-])cc2NC1c1ccccc1

InChI:

InChI=1/C22H18N2O3/c25-22-18-13-17(12-11-15-7-3-1-4-8-15)20(24(26)27)14-19(18)23-21(22)16-9-5-2-6-10-16/h1-14,21-23,25H/b12-11+/t21-,22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.414 kcal/mol

Physical Properties
Molecular Weight: 358.397 g/mol	logS: -6.22006	SlogP: 5.1564	Reactive groups: 0

Topological Properties
Globularity: 0.0541267	Sterimol/B1: 3.55305	Sterimol/B2: 4.12419	Sterimol/B3: 4.23675
Sterimol/B4: 7.62829	Sterimol/L: 18.5589

Surface and Volume Properties
Accessible surface: 615.122	Positive charged surface: 318.856	Negative charged surface: 296.265	Volume: 341.25
Hydrophobic surface: 487.701	Hydrophilic surface: 127.421

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.