MMsINC Database Search


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MMsINC code: MMs01840991

Type: Neutral
Formula: C₂₀H₂₆N₄O₂

SMILES:

o1c2c(ncnc2N(CCO)CC)c2c3c(CCCC3)c(nc12)CCC

InChI:

InChI=1/C20H26N4O2/c1-3-7-15-13-8-5-6-9-14(13)16-17-18(26-20(16)23-15)19(22-12-21-17)24(4-2)10-11-25/h12,25H,3-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.027 kcal/mol

Physical Properties
Molecular Weight: 354.454 g/mol	logS: -6.01142	SlogP: 3.42081	Reactive groups: 0

Topological Properties
Globularity: 0.0665088	Sterimol/B1: 2.31839	Sterimol/B2: 3.36889	Sterimol/B3: 5.03515
Sterimol/B4: 9.02483	Sterimol/L: 16.5108

Surface and Volume Properties
Accessible surface: 614.19	Positive charged surface: 479.625	Negative charged surface: 129.355	Volume: 348.5
Hydrophobic surface: 423.122	Hydrophilic surface: 191.068

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: no related molecules available.