MMsINC Database Search


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MMsINC code: MMs02610195

Type: Neutral
Formula: C₂₃H₂₂N₆O

SMILES:

O(C)c1ccc(cc1)-c1cc(cnc1)-c1nc(nc(NCc2ncc(nc2)C)c1)C

InChI:

InChI=1/C23H22N6O/c1-15-10-26-20(13-25-15)14-27-23-9-22(28-16(2)29-23)19-8-18(11-24-12-19)17-4-6-21(30-3)7-5-17/h4-13H,14H2,1-3H3,(H,27,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.375 kcal/mol

Physical Properties
Molecular Weight: 398.47 g/mol	logS: -3.71948	SlogP: 4.49954	Reactive groups: 0

Topological Properties
Globularity: 0.0117381	Sterimol/B1: 3.5508	Sterimol/B2: 3.61112	Sterimol/B3: 4.50755
Sterimol/B4: 6.70778	Sterimol/L: 23.5675

Surface and Volume Properties
Accessible surface: 717.667	Positive charged surface: 505.549	Negative charged surface: 196.222	Volume: 389.5
Hydrophobic surface: 600.154	Hydrophilic surface: 117.513

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.