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MMsINC code: MMs03042012

Type: Neutral
Formula: C₂₃H₂₅N₃O

SMILES:

O(CC)c1cc2c([nH]c(-c3c4ncccc4ccc3)c2CCCCN)cc1

InChI:

InChI=1/C23H25N3O/c1-2-27-17-11-12-21-20(15-17)18(9-3-4-13-24)23(26-21)19-10-5-7-16-8-6-14-25-22(16)19/h5-8,10-12,14-15,26H,2-4,9,13,24H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7526 kcal/mol

Physical Properties
Molecular Weight: 359.473 g/mol	logS: -5.16602	SlogP: 5.06317	Reactive groups: 0

Topological Properties
Globularity: 0.136122	Sterimol/B1: 4.3174	Sterimol/B2: 5.08121	Sterimol/B3: 5.42722
Sterimol/B4: 7.44441	Sterimol/L: 17.5073

Surface and Volume Properties
Accessible surface: 664.179	Positive charged surface: 470.373	Negative charged surface: 185.308	Volume: 369.875
Hydrophobic surface: 537.286	Hydrophilic surface: 126.893

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs03042013
PUBCHEM-ZINC03687379