MMsINC Database Search


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MMsINC code: MMs00200536

Type: Neutral
Formula: C₂₅H₂₀N₂O₃

SMILES:

O(C(=O)c1cn(nc1-c1ccccc1)-c1ccccc1)CC(=O)c1ccc(cc1)C

InChI:

InChI=1/C25H20N2O3/c1-18-12-14-19(15-13-18)23(28)17-30-25(29)22-16-27(21-10-6-3-7-11-21)26-24(22)20-8-4-2-5-9-20/h2-16H,17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.603 kcal/mol

Physical Properties
Molecular Weight: 396.446 g/mol	logS: -6.88887	SlogP: 4.88742	Reactive groups: 0

Topological Properties
Globularity: 0.00920137	Sterimol/B1: 2.66374	Sterimol/B2: 2.89816	Sterimol/B3: 6.4096
Sterimol/B4: 8.42736	Sterimol/L: 19.8979

Surface and Volume Properties
Accessible surface: 702.344	Positive charged surface: 374.274	Negative charged surface: 328.07	Volume: 389.375
Hydrophobic surface: 615.253	Hydrophilic surface: 87.091

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.