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MMsINC code: MMs01322204

Type: Neutral
Formula: C₂₃H₂₅N₃O

SMILES:

O=C(N1CCCN(CC1)C)c1cc(nc2c1cccc2)-c1ccc(cc1)C

InChI:

InChI=1/C23H25N3O/c1-17-8-10-18(11-9-17)22-16-20(19-6-3-4-7-21(19)24-22)23(27)26-13-5-12-25(2)14-15-26/h3-4,6-11,16H,5,12-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.839 kcal/mol

Physical Properties
Molecular Weight: 359.473 g/mol	logS: -5.13116	SlogP: 3.98792	Reactive groups: 0

Topological Properties
Globularity: 0.131032	Sterimol/B1: 2.89588	Sterimol/B2: 4.64453	Sterimol/B3: 4.85711
Sterimol/B4: 9.01875	Sterimol/L: 15.7883

Surface and Volume Properties
Accessible surface: 624.094	Positive charged surface: 421.727	Negative charged surface: 194.885	Volume: 367.375
Hydrophobic surface: 578.37	Hydrophilic surface: 45.724

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01322205
ENAMINE-ZINC03236415