MMsINC Database Search


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MMsINC code: MMs01925993

Type: Neutral
Formula: C₂₀H₂₆N₄O

SMILES:

O=C(Nc1nn(c2nc3cc(ccc3cc12)C)CC(C)C)CC(C)C

InChI:

InChI=1/C20H26N4O/c1-12(2)8-18(25)22-19-16-10-15-7-6-14(5)9-17(15)21-20(16)24(23-19)11-13(3)4/h6-7,9-10,12-13H,8,11H2,1-5H3,(H,22,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.5925 kcal/mol

Physical Properties
Molecular Weight: 338.455 g/mol	logS: -6.3448	SlogP: 4.79992	Reactive groups: 0

Topological Properties
Globularity: 0.0382164	Sterimol/B1: 3.10575	Sterimol/B2: 3.52579	Sterimol/B3: 3.8186
Sterimol/B4: 9.22279	Sterimol/L: 18.0899

Surface and Volume Properties
Accessible surface: 640.454	Positive charged surface: 433.93	Negative charged surface: 196.329	Volume: 349.125
Hydrophobic surface: 502.689	Hydrophilic surface: 137.765

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.