MMsINC Database Search


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MMsINC code: MMs02168165

Type: Neutral
Formula: C₂₅H₂₁N₃O₃

SMILES:

O(Cc1ccccc1)c1ccc(cc1)\C=C/1\N=C(N(CC(=O)N)C\1=O)c1ccccc1

InChI:

InChI=1/C25H21N3O3/c26-23(29)16-28-24(20-9-5-2-6-10-20)27-22(25(28)30)15-18-11-13-21(14-12-18)31-17-19-7-3-1-4-8-19/h1-15H,16-17H2,(H2,26,29)/b22-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.658 kcal/mol

Physical Properties
Molecular Weight: 411.461 g/mol	logS: -6.49205	SlogP: 3.6472	Reactive groups: 0

Topological Properties
Globularity: 0.0243926	Sterimol/B1: 3.28805	Sterimol/B2: 3.65659	Sterimol/B3: 4.86773
Sterimol/B4: 6.3241	Sterimol/L: 22.1625

Surface and Volume Properties
Accessible surface: 711.656	Positive charged surface: 411.23	Negative charged surface: 300.426	Volume: 393.375
Hydrophobic surface: 565.41	Hydrophilic surface: 146.246

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.