MMsINC Database Search


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MMsINC code: MMs00252603

Type: Neutral
Formula: C₂₁H₂₄N₄O

SMILES:

O=C(Nc1c(cccc1C)C)N1CCC(n2c3c(nc2)cccc3)CC1

InChI:

InChI=1/C21H24N4O/c1-15-6-5-7-16(2)20(15)23-21(26)24-12-10-17(11-13-24)25-14-22-18-8-3-4-9-19(18)25/h3-9,14,17H,10-13H2,1-2H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6109 kcal/mol

Physical Properties
Molecular Weight: 348.45 g/mol	logS: -4.30357	SlogP: 4.61764	Reactive groups: 0

Topological Properties
Globularity: 0.0554697	Sterimol/B1: 2.09349	Sterimol/B2: 2.93089	Sterimol/B3: 4.59821
Sterimol/B4: 7.17788	Sterimol/L: 19.1391

Surface and Volume Properties
Accessible surface: 612.553	Positive charged surface: 397.743	Negative charged surface: 214.81	Volume: 348.625
Hydrophobic surface: 563.845	Hydrophilic surface: 48.708

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.