MMsINC Database Search


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MMsINC code: MMs00555367

Type: Neutral
Formula: C₂₃H₂₁N₃O₂

SMILES:

O=C(N\N=C(/CCC(=O)Nc1ccccc1)\c1ccccc1)c1ccccc1

InChI:

InChI=1/C23H21N3O2/c27-22(24-20-14-8-3-9-15-20)17-16-21(18-10-4-1-5-11-18)25-26-23(28)19-12-6-2-7-13-19/h1-15H,16-17H2,(H,24,27)(H,26,28)/b25-21-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.625 kcal/mol

Physical Properties
Molecular Weight: 371.44 g/mol	logS: -5.59722	SlogP: 4.2396	Reactive groups: 0

Topological Properties
Globularity: 0.0281255	Sterimol/B1: 2.51563	Sterimol/B2: 3.19243	Sterimol/B3: 3.31501
Sterimol/B4: 8.84357	Sterimol/L: 21.0256

Surface and Volume Properties
Accessible surface: 674.089	Positive charged surface: 368.113	Negative charged surface: 305.976	Volume: 368.375
Hydrophobic surface: 575.587	Hydrophilic surface: 98.502

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.