MMsINC Database Search


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MMsINC code: MMs00916840

Type: Neutral
Formula: C₂₀H₂₂N₄O₂

SMILES:

O1CCN(CC1)CCn1c2c(nc1NC(=O)c1ccccc1)cccc2

InChI:

InChI=1/C20H22N4O2/c25-19(16-6-2-1-3-7-16)22-20-21-17-8-4-5-9-18(17)24(20)11-10-23-12-14-26-15-13-23/h1-9H,10-15H2,(H,21,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.5891 kcal/mol

Physical Properties
Molecular Weight: 350.422 g/mol	logS: -4.45969	SlogP: 2.8872	Reactive groups: 0

Topological Properties
Globularity: 0.058483	Sterimol/B1: 3.24215	Sterimol/B2: 3.44094	Sterimol/B3: 5.43706
Sterimol/B4: 8.77131	Sterimol/L: 14.7732

Surface and Volume Properties
Accessible surface: 617.642	Positive charged surface: 407.759	Negative charged surface: 209.883	Volume: 343.75
Hydrophobic surface: 543.365	Hydrophilic surface: 74.277

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs00916841
CHEMDIV-ZINC03832994