MMsINC Database Search


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MMsINC code: MMs00104265

Type: Neutral
Formula: C₂₁H₂₂N₄O

SMILES:

O=C(Nc1cc2nc(C)c(nc2cc1)C)N1CC(CC1)c1ccccc1

InChI:

InChI=1/C21H22N4O/c1-14-15(2)23-20-12-18(8-9-19(20)22-14)24-21(26)25-11-10-17(13-25)16-6-4-3-5-7-16/h3-9,12,17H,10-11,13H2,1-2H3,(H,24,26)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.0136 kcal/mol

Physical Properties
Molecular Weight: 346.434 g/mol	logS: -3.30272	SlogP: 4.26804	Reactive groups: 0

Topological Properties
Globularity: 0.0344767	Sterimol/B1: 3.40633	Sterimol/B2: 3.89308	Sterimol/B3: 3.99356
Sterimol/B4: 5.25154	Sterimol/L: 20.3916

Surface and Volume Properties
Accessible surface: 642.787	Positive charged surface: 418.064	Negative charged surface: 224.723	Volume: 344.75
Hydrophobic surface: 565.193	Hydrophilic surface: 77.594

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.