MMsINC Database Search


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MMsINC code: MMs01022608

Type: Neutral
Formula: C₂₀H₂₃N₃O

SMILES:

O=C(NCc1cccnc1)CCCc1c2c(n(c1)CC)cccc2

InChI:

InChI=1/C20H23N3O/c1-2-23-15-17(18-9-3-4-10-19(18)23)8-5-11-20(24)22-14-16-7-6-12-21-13-16/h3-4,6-7,9-10,12-13,15H,2,5,8,11,14H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.215 kcal/mol

Physical Properties
Molecular Weight: 321.424 g/mol	logS: -2.69705	SlogP: 4.22807	Reactive groups: 0

Topological Properties
Globularity: 0.0305095	Sterimol/B1: 2.20961	Sterimol/B2: 3.03096	Sterimol/B3: 3.75087
Sterimol/B4: 7.70655	Sterimol/L: 19.8686

Surface and Volume Properties
Accessible surface: 629.08	Positive charged surface: 443.054	Negative charged surface: 182.301	Volume: 336.875
Hydrophobic surface: 529.259	Hydrophilic surface: 99.821

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.