MMsINC Database Search


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MMsINC code: MMs02724037

Type: Neutral
Formula: C₂₃H₂₁N₃O₂

SMILES:

O=C(N\N=C(/C)\c1ccc(NC(=O)C)cc1)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C23H21N3O2/c1-16(18-12-14-22(15-13-18)24-17(2)27)25-26-23(28)21-10-8-20(9-11-21)19-6-4-3-5-7-19/h3-15H,1-2H3,(H,24,27)(H,26,28)/b25-16-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.932 kcal/mol

Physical Properties
Molecular Weight: 371.44 g/mol	logS: -6.48014	SlogP: 4.466	Reactive groups: 0

Topological Properties
Globularity: 0.0154594	Sterimol/B1: 2.42331	Sterimol/B2: 2.69339	Sterimol/B3: 3.05744
Sterimol/B4: 10.4824	Sterimol/L: 17.7124

Surface and Volume Properties
Accessible surface: 667.133	Positive charged surface: 352.345	Negative charged surface: 303.06	Volume: 368.125
Hydrophobic surface: 552.772	Hydrophilic surface: 114.361

Pharmacophoric Properties
Hydrogen bond donors: 2	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.