MMsINC Database Search


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MMsINC code: MMs00532578

Type: Neutral
Formula: C₂₃H₂₂N₄O₂

SMILES:

O=C(C(=O)Nc1cc2ncn(c2cc1)C1CCCCC1)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C23H22N4O2/c28-22(18-13-24-19-9-5-4-8-17(18)19)23(29)26-15-10-11-21-20(12-15)25-14-27(21)16-6-2-1-3-7-16/h4-5,8-14,16,24H,1-3,6-7H2,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.2175 kcal/mol

Physical Properties
Molecular Weight: 386.455 g/mol	logS: -5.76097	SlogP: 4.9397	Reactive groups: 0

Topological Properties
Globularity: 0.0215711	Sterimol/B1: 3.105	Sterimol/B2: 3.21951	Sterimol/B3: 3.71193
Sterimol/B4: 5.46447	Sterimol/L: 22.1358

Surface and Volume Properties
Accessible surface: 658.019	Positive charged surface: 408.957	Negative charged surface: 242.791	Volume: 371.25
Hydrophobic surface: 515.722	Hydrophilic surface: 142.297

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: 0

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Ions/Tautomers related molecules: no related molecules available.