MMsINC Database Search


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MMsINC code: MMs01016309

Type: Neutral
Formula: C₂₀H₂₃N₃O

SMILES:

O=C(NCc1nc2c(n1CC(CC)C)cccc2)c1ccccc1

InChI:

InChI=1/C20H23N3O/c1-3-15(2)14-23-18-12-8-7-11-17(18)22-19(23)13-21-20(24)16-9-5-4-6-10-16/h4-12,15H,3,13-14H2,1-2H3,(H,21,24)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.6972 kcal/mol

Physical Properties
Molecular Weight: 321.424 g/mol	logS: -4.69041	SlogP: 4.5452	Reactive groups: 0

Topological Properties
Globularity: 0.100862	Sterimol/B1: 2.41921	Sterimol/B2: 3.64182	Sterimol/B3: 4.15336
Sterimol/B4: 10.476	Sterimol/L: 15.3114

Surface and Volume Properties
Accessible surface: 599.037	Positive charged surface: 359.29	Negative charged surface: 239.746	Volume: 332.625
Hydrophobic surface: 492.488	Hydrophilic surface: 106.549

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.