MMsINC Database Search


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MMsINC code: MMs00250284

Type: Neutral
Formula: C₂₀H₂₈N₄O

SMILES:

O=C(NC1CCCCC1)N1CCC(n2c3c(nc2C)cccc3)CC1

InChI:

InChI=1/C20H28N4O/c1-15-21-18-9-5-6-10-19(18)24(15)17-11-13-23(14-12-17)20(25)22-16-7-3-2-4-8-16/h5-6,9-10,16-17H,2-4,7-8,11-14H2,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.7458 kcal/mol

Physical Properties
Molecular Weight: 340.471 g/mol	logS: -3.6222	SlogP: 4.11942	Reactive groups: 0

Topological Properties
Globularity: 0.0677283	Sterimol/B1: 2.18907	Sterimol/B2: 3.03177	Sterimol/B3: 4.51701
Sterimol/B4: 8.45691	Sterimol/L: 16.4969

Surface and Volume Properties
Accessible surface: 616.725	Positive charged surface: 441.183	Negative charged surface: 175.542	Volume: 348.125
Hydrophobic surface: 559.114	Hydrophilic surface: 57.611

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.