MMsINC Database Search


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MMsINC code: MMs03187659

Type: Neutral
Formula: C₂₃H₁₈N₂O₄

SMILES:

O1c2cc(NCCO)c3c(c2Nc2cc(ccc12)C)C(=O)c1c(cccc1)C3=O

InChI:

InChI=1/C23H18N2O4/c1-12-6-7-17-15(10-12)25-21-18(29-17)11-16(24-8-9-26)19-20(21)23(28)14-5-3-2-4-13(14)22(19)27/h2-7,10-11,24-26H,8-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.588 kcal/mol

Physical Properties
Molecular Weight: 386.407 g/mol	logS: -6.12211	SlogP: 4.02392	Reactive groups: 0

Topological Properties
Globularity: 0.00914433	Sterimol/B1: 2.584	Sterimol/B2: 2.72994	Sterimol/B3: 6.92166
Sterimol/B4: 7.29087	Sterimol/L: 16.3334

Surface and Volume Properties
Accessible surface: 632.142	Positive charged surface: 411.614	Negative charged surface: 220.528	Volume: 352.75
Hydrophobic surface: 511.533	Hydrophilic surface: 120.609

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.