MMsINC Database Search


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MMsINC code: MMs01009696

Type: Neutral
Formula: C₂₁H₂₂N₄O₂

SMILES:

O=C1N(C=Nc2c1cccc2)CC(=O)Nc1ccccc1N1CCCCC1

InChI:

InChI=1/C21H22N4O2/c26-20(14-25-15-22-17-9-3-2-8-16(17)21(25)27)23-18-10-4-5-11-19(18)24-12-6-1-7-13-24/h2-5,8-11,15H,1,6-7,12-14H2,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.816 kcal/mol

Physical Properties
Molecular Weight: 362.433 g/mol	logS: -4.65973	SlogP: 3.4312	Reactive groups: 0

Topological Properties
Globularity: 0.086101	Sterimol/B1: 2.33749	Sterimol/B2: 3.69242	Sterimol/B3: 5.85174
Sterimol/B4: 7.22484	Sterimol/L: 17.539

Surface and Volume Properties
Accessible surface: 628.529	Positive charged surface: 423.136	Negative charged surface: 205.393	Volume: 350.625
Hydrophobic surface: 522.262	Hydrophilic surface: 106.267

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.