MMsINC Database Search


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MMsINC code: MMs01142720

Type: Neutral
Formula: C₂₅H₂₂N₂O₂

SMILES:

O(C)c1ccc(cc1)CC(=O)NCc1c2c(ccnc2)c(cc1)-c1ccccc1

InChI:

InChI=1/C25H22N2O2/c1-29-21-10-7-18(8-11-21)15-25(28)27-16-20-9-12-22(19-5-3-2-4-6-19)23-13-14-26-17-24(20)23/h2-14,17H,15-16H2,1H3,(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.603 kcal/mol

Physical Properties
Molecular Weight: 382.463 g/mol	logS: -6.45688	SlogP: 5.03567	Reactive groups: 0

Topological Properties
Globularity: 0.0294841	Sterimol/B1: 3.24897	Sterimol/B2: 3.37541	Sterimol/B3: 3.88884
Sterimol/B4: 6.40104	Sterimol/L: 22.5007

Surface and Volume Properties
Accessible surface: 688.666	Positive charged surface: 445.979	Negative charged surface: 229.943	Volume: 380.75
Hydrophobic surface: 617.619	Hydrophilic surface: 71.047

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.