MMsINC Database Search


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MMsINC code: MMs01857545

Type: Neutral
Formula: C₂₂H₂₂N₄O

SMILES:

O=C(Nc1nn(c2nc3cc(ccc3cc12)C)CCCC)c1ccccc1

InChI:

InChI=1/C22H22N4O/c1-3-4-12-26-21-18(14-17-11-10-15(2)13-19(17)23-21)20(25-26)24-22(27)16-8-6-5-7-9-16/h5-11,13-14H,3-4,12H2,1-2H3,(H,24,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4891 kcal/mol

Physical Properties
Molecular Weight: 358.445 g/mol	logS: -7.18658	SlogP: 5.21172	Reactive groups: 0

Topological Properties
Globularity: 0.0284568	Sterimol/B1: 2.11418	Sterimol/B2: 2.41464	Sterimol/B3: 4.36187
Sterimol/B4: 12.0345	Sterimol/L: 17.8364

Surface and Volume Properties
Accessible surface: 660.467	Positive charged surface: 409.468	Negative charged surface: 241.162	Volume: 360
Hydrophobic surface: 568.585	Hydrophilic surface: 91.882

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.