MMsINC Database Search


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MMsINC code: MMs02948298

Type: Neutral
Formula: C₂₅H₂₁N₃O₂

SMILES:

O=C(Nc1cc(ccc1)C)c1ccccc1NC(=O)Nc1c2c(ccc1)cccc2

InChI:

InChI=1/C25H21N3O2/c1-17-8-6-11-19(16-17)26-24(29)21-13-4-5-14-23(21)28-25(30)27-22-15-7-10-18-9-2-3-12-20(18)22/h2-16H,1H3,(H,26,29)(H2,27,28,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.075 kcal/mol

Physical Properties
Molecular Weight: 395.462 g/mol	logS: -7.57384	SlogP: 6.04452	Reactive groups: 0

Topological Properties
Globularity: 0.0543654	Sterimol/B1: 3.12715	Sterimol/B2: 3.77487	Sterimol/B3: 4.84546
Sterimol/B4: 8.96181	Sterimol/L: 19.5248

Surface and Volume Properties
Accessible surface: 684.653	Positive charged surface: 380.695	Negative charged surface: 293.675	Volume: 383.125
Hydrophobic surface: 620.001	Hydrophilic surface: 64.652

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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.