MMsINC Database Search


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MMsINC code: MMs01025945

Type: Neutral
Formula: C₁₉H₂₂N₄O₂

SMILES:

O=C1N(c2ncccc2-n2c1ccc2)CCCC(=O)NC1CCCC1

InChI:

InChI=1/C19H22N4O2/c24-17(21-14-6-1-2-7-14)10-5-13-23-18-15(8-3-11-20-18)22-12-4-9-16(22)19(23)25/h3-4,8-9,11-12,14H,1-2,5-7,10,13H2,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.2424 kcal/mol

Physical Properties
Molecular Weight: 338.411 g/mol	logS: -2.18269	SlogP: 2.6715	Reactive groups: 0

Topological Properties
Globularity: 0.0426364	Sterimol/B1: 2.59635	Sterimol/B2: 2.96004	Sterimol/B3: 4.21051
Sterimol/B4: 8.35825	Sterimol/L: 17.6988

Surface and Volume Properties
Accessible surface: 615.09	Positive charged surface: 411.413	Negative charged surface: 203.676	Volume: 330.375
Hydrophobic surface: 506.018	Hydrophilic surface: 109.072

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.