MMsINC Database Search


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MMsINC code: MMs00129367

Type: Neutral
Formula: C₂₀H₂₃N₃O

SMILES:

O=C(Nc1cc(cc(c1)C)C)CCn1c2cc(C)c(cc2nc1)C

InChI:

InChI=1/C20H23N3O/c1-13-7-14(2)9-17(8-13)22-20(24)5-6-23-12-21-18-10-15(3)16(4)11-19(18)23/h7-12H,5-6H2,1-4H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.1957 kcal/mol

Physical Properties
Molecular Weight: 321.424 g/mol	logS: -5.47262	SlogP: 4.56518	Reactive groups: 0

Topological Properties
Globularity: 0.0597769	Sterimol/B1: 2.44822	Sterimol/B2: 4.07529	Sterimol/B3: 5.56626
Sterimol/B4: 5.60467	Sterimol/L: 18.5106

Surface and Volume Properties
Accessible surface: 620.442	Positive charged surface: 406.4	Negative charged surface: 214.043	Volume: 332.25
Hydrophobic surface: 550.053	Hydrophilic surface: 70.389

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.