MMsINC Database Search


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MMsINC code: MMs01897808

Type: Neutral
Formula: C₂₃H₂₁N₅O

SMILES:

O=C(N\N=C(/Cc1ccccc1)\C)Cn1c2c(nc1-c1ncccc1)cccc2

InChI:

InChI=1/C23H21N5O/c1-17(15-18-9-3-2-4-10-18)26-27-22(29)16-28-21-13-6-5-11-19(21)25-23(28)20-12-7-8-14-24-20/h2-14H,15-16H2,1H3,(H,27,29)/b26-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.569 kcal/mol

Physical Properties
Molecular Weight: 383.455 g/mol	logS: -5.64225	SlogP: 4.09947	Reactive groups: 0

Topological Properties
Globularity: 0.0669932	Sterimol/B1: 2.0025	Sterimol/B2: 4.07051	Sterimol/B3: 5.34148
Sterimol/B4: 8.72845	Sterimol/L: 17.8215

Surface and Volume Properties
Accessible surface: 684.852	Positive charged surface: 415.396	Negative charged surface: 269.457	Volume: 375.875
Hydrophobic surface: 614.038	Hydrophilic surface: 70.814

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.