MMsINC Database Search


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MMsINC code: MMs01848512

Type: Neutral
Formula: C₂₀H₂₂N₄O₂

SMILES:

O(C(=O)c1c2nc3c(nc2n(CC=C)c1N)cccc3)C1CCCCC1

InChI:

InChI=1/C20H22N4O2/c1-2-12-24-18(21)16(20(25)26-13-8-4-3-5-9-13)17-19(24)23-15-11-7-6-10-14(15)22-17/h2,6-7,10-11,13H,1,3-5,8-9,12,21H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.3274 kcal/mol

Physical Properties
Molecular Weight: 350.422 g/mol	logS: -4.92765	SlogP: 4.1086	Reactive groups: 0

Topological Properties
Globularity: 0.0572039	Sterimol/B1: 2.097	Sterimol/B2: 2.50793	Sterimol/B3: 5.32776
Sterimol/B4: 10.283	Sterimol/L: 16.3801

Surface and Volume Properties
Accessible surface: 626.435	Positive charged surface: 409.284	Negative charged surface: 217.151	Volume: 339.625
Hydrophobic surface: 461.314	Hydrophilic surface: 165.121

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.