MMsINC Database Search


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MMsINC code: MMs00886219

Type: Neutral
Formula: C₂₀H₂₃N₃O

SMILES:

O=C(NCCc1nc2c(n1CCCC)cccc2)c1ccccc1

InChI:

InChI=1/C20H23N3O/c1-2-3-15-23-18-12-8-7-11-17(18)22-19(23)13-14-21-20(24)16-9-5-4-6-10-16/h4-12H,2-3,13-15H2,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.9797 kcal/mol

Physical Properties
Molecular Weight: 321.424 g/mol	logS: -4.55011	SlogP: 4.07527	Reactive groups: 0

Topological Properties
Globularity: 0.0694347	Sterimol/B1: 2.4769	Sterimol/B2: 3.28043	Sterimol/B3: 4.26548
Sterimol/B4: 9.50402	Sterimol/L: 18.1333

Surface and Volume Properties
Accessible surface: 621.199	Positive charged surface: 382.514	Negative charged surface: 238.684	Volume: 331.625
Hydrophobic surface: 532.144	Hydrophilic surface: 89.055

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.