MMsINC Database Search


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MMsINC code: MMs03109396

Type: Neutral
Formula: C₂₃H₂₂N₆O

SMILES:

O=C(N(C)C)c1ccc(cc1)-c1cc2c(ncnc2NCc2ncc(nc2)C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=197.665 kcal/mol

Physical Properties
Molecular Weight: 398.47 g/mol	logS: -4.42659	SlogP: 3.97552	Reactive groups: 0

Topological Properties
Globularity: 0.0259734	Sterimol/B1: 1.969	Sterimol/B2: 3.57818	Sterimol/B3: 3.64553
Sterimol/B4: 12.7298	Sterimol/L: 15.4456

Surface and Volume Properties
Accessible surface: 698.738	Positive charged surface: 487.316	Negative charged surface: 194.639	Volume: 383.625
Hydrophobic surface: 556.527	Hydrophilic surface: 142.211

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.