MMsINC Database Search


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MMsINC code: MMs00527726

Type: Neutral
Formula: C₂₄H₂₀N₂O₃

SMILES:

O=C1N(N=C(c2c1cccc2)c1ccccc1)Cc1ccc(cc1)C(OCC)=O

InChI:

InChI=1/C24H20N2O3/c1-2-29-24(28)19-14-12-17(13-15-19)16-26-23(27)21-11-7-6-10-20(21)22(25-26)18-8-4-3-5-9-18/h3-15H,2,16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.409 kcal/mol

Physical Properties
Molecular Weight: 384.435 g/mol	logS: -6.3302	SlogP: 4.5381	Reactive groups: 0

Topological Properties
Globularity: 0.120226	Sterimol/B1: 2.90751	Sterimol/B2: 5.84319	Sterimol/B3: 6.02352
Sterimol/B4: 6.32364	Sterimol/L: 17.7417

Surface and Volume Properties
Accessible surface: 681.216	Positive charged surface: 409.353	Negative charged surface: 271.863	Volume: 372.625
Hydrophobic surface: 574.956	Hydrophilic surface: 106.26

Pharmacophoric Properties
Hydrogen bond donors: 0	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.