MMsINC Database Search


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MMsINC code: MMs03110042

Type: Neutral
Formula: C₂₃H₂₂N₆O

SMILES:

O=C(N(C)C)c1ccc(cc1)-c1nc(NCc2ncc(nc2)C)c2c(n1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=184.17 kcal/mol

Physical Properties
Molecular Weight: 398.47 g/mol	logS: -4.68587	SlogP: 3.97552	Reactive groups: 0

Topological Properties
Globularity: 0.0196069	Sterimol/B1: 2.15097	Sterimol/B2: 3.58785	Sterimol/B3: 3.60606
Sterimol/B4: 11.7326	Sterimol/L: 19.4131

Surface and Volume Properties
Accessible surface: 701.183	Positive charged surface: 479.548	Negative charged surface: 211.032	Volume: 385.75
Hydrophobic surface: 592.555	Hydrophilic surface: 108.628

Pharmacophoric Properties
Hydrogen bond donors: 1	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.