MMsINC Database Search


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MMsINC code: MMs01350687

Type: Neutral
Formula: C₂₃H₂₀N₆O₂

SMILES:

O=C1N(N=C(c2c1cccc2)C(=O)N1CCN(CC1)c1ncccn1)c1ccccc1

InChI:

InChI=1/C23H20N6O2/c30-21-19-10-5-4-9-18(19)20(26-29(21)17-7-2-1-3-8-17)22(31)27-13-15-28(16-14-27)23-24-11-6-12-25-23/h1-12H,13-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=167.241 kcal/mol

Physical Properties
Molecular Weight: 412.453 g/mol	logS: -5.35109	SlogP: 2.1899	Reactive groups: 0

Topological Properties
Globularity: 0.131635	Sterimol/B1: 2.14417	Sterimol/B2: 4.1347	Sterimol/B3: 5.61336
Sterimol/B4: 9.29196	Sterimol/L: 18.1038

Surface and Volume Properties
Accessible surface: 672.295	Positive charged surface: 445.564	Negative charged surface: 226.731	Volume: 383.125
Hydrophobic surface: 573.977	Hydrophilic surface: 98.318

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.