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MMsINC code: MMs03903628

Type: Neutral
Formula: C₂₄H₂₁N₃O

SMILES:

O=C(NCCCc1ccccc1)c1cc(nc2c1cccc2)-c1ccncc1

InChI:

InChI=1/C24H21N3O/c28-24(26-14-6-9-18-7-2-1-3-8-18)21-17-23(19-12-15-25-16-13-19)27-22-11-5-4-10-20(21)22/h1-5,7-8,10-13,15-17H,6,9,14H2,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.2336 kcal/mol

Physical Properties
Molecular Weight: 367.452 g/mol	logS: -5.28773	SlogP: 4.65937	Reactive groups: 0

Topological Properties
Globularity: 0.0292416	Sterimol/B1: 3.59948	Sterimol/B2: 3.76708	Sterimol/B3: 5.82265
Sterimol/B4: 7.60376	Sterimol/L: 17.8712

Surface and Volume Properties
Accessible surface: 667.959	Positive charged surface: 410.892	Negative charged surface: 245.989	Volume: 369.375
Hydrophobic surface: 600.118	Hydrophilic surface: 67.841

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.