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MMsINC code: MMs03637796

Type: Neutral
Formula: C₂₁H₂₅N₃O

SMILES:

O(C)c1ccccc1NC1CCN(CC1)Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C21H25N3O/c1-25-21-9-5-4-8-20(21)23-17-10-12-24(13-11-17)15-16-14-22-19-7-3-2-6-18(16)19/h2-9,14,17,22-23H,10-13,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.7042 kcal/mol

Physical Properties
Molecular Weight: 335.451 g/mol	logS: -3.73979	SlogP: 4.5194	Reactive groups: 0

Topological Properties
Globularity: 0.10614	Sterimol/B1: 2.5365	Sterimol/B2: 3.75911	Sterimol/B3: 5.09048
Sterimol/B4: 7.30837	Sterimol/L: 16.6353

Surface and Volume Properties
Accessible surface: 620.688	Positive charged surface: 441.21	Negative charged surface: 175.79	Volume: 347.125
Hydrophobic surface: 554.929	Hydrophilic surface: 65.759

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03637797
PUBCHEM-ZINC06248154