MMsINC Database Search


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MMsINC code: MMs00414789

Type: Neutral
Formula: C₂₀H₂₆N₄O

SMILES:

O=C(Nc1c(cccc1CC)CC)C1CCN(CC1)c1ncccn1

InChI:

InChI=1/C20H26N4O/c1-3-15-7-5-8-16(4-2)18(15)23-19(25)17-9-13-24(14-10-17)20-21-11-6-12-22-20/h5-8,11-12,17H,3-4,9-10,13-14H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.0668 kcal/mol

Physical Properties
Molecular Weight: 338.455 g/mol	logS: -4.47356	SlogP: 3.45644	Reactive groups: 0

Topological Properties
Globularity: 0.0401674	Sterimol/B1: 2.32971	Sterimol/B2: 2.34747	Sterimol/B3: 4.22078
Sterimol/B4: 8.99789	Sterimol/L: 18.1178

Surface and Volume Properties
Accessible surface: 606.675	Positive charged surface: 450.269	Negative charged surface: 156.406	Volume: 344.625
Hydrophobic surface: 510.568	Hydrophilic surface: 96.107

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.