MMsINC Database Search


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MMsINC code: MMs01667166

Type: Neutral
Formula: C₂₃H₂₁N₅O

SMILES:

Oc1ccc(N2CCN(CC2)c2nc(nc3c2cccc3)-c2cccnc2)cc1

InChI:

InChI=1/C23H21N5O/c29-19-9-7-18(8-10-19)27-12-14-28(15-13-27)23-20-5-1-2-6-21(20)25-22(26-23)17-4-3-11-24-16-17/h1-11,16,29H,12-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=197.891 kcal/mol

Physical Properties
Molecular Weight: 383.455 g/mol	logS: -5.30925	SlogP: 3.724	Reactive groups: 0

Topological Properties
Globularity: 0.0542938	Sterimol/B1: 2.43902	Sterimol/B2: 3.41847	Sterimol/B3: 3.76474
Sterimol/B4: 10.9043	Sterimol/L: 18.5689

Surface and Volume Properties
Accessible surface: 650.963	Positive charged surface: 432.364	Negative charged surface: 208.894	Volume: 370.25
Hydrophobic surface: 538.496	Hydrophilic surface: 112.467

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.