MMsINC Database Search


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MMsINC code: MMs00919602

Type: Neutral
Formula: C₂₀H₂₅N₃O

SMILES:

O(CC)c1ccccc1CNc1cc2ncn(c2cc1)C(C)(C)C

InChI:

InChI=1/C20H25N3O/c1-5-24-19-9-7-6-8-15(19)13-21-16-10-11-18-17(12-16)22-14-23(18)20(2,3)4/h6-12,14,21H,5,13H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3456 kcal/mol

Physical Properties
Molecular Weight: 323.44 g/mol	logS: -4.62217	SlogP: 5.38	Reactive groups: 0

Topological Properties
Globularity: 0.067626	Sterimol/B1: 2.32737	Sterimol/B2: 3.21977	Sterimol/B3: 4.71465
Sterimol/B4: 8.66783	Sterimol/L: 17.6054

Surface and Volume Properties
Accessible surface: 616.472	Positive charged surface: 408.36	Negative charged surface: 208.112	Volume: 340
Hydrophobic surface: 497.614	Hydrophilic surface: 118.858

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.