MMsINC Database Search


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MMsINC code: MMs00940703

Type: Neutral
Formula: C₂₄H₂₃N₃O

SMILES:

O=C(NCc1ccc(cc1)C)c1cc2ncn(c2cc1)-c1ccccc1CC

InChI:

InChI=1/C24H23N3O/c1-3-19-6-4-5-7-22(19)27-16-26-21-14-20(12-13-23(21)27)24(28)25-15-18-10-8-17(2)9-11-18/h4-14,16H,3,15H2,1-2H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.6746 kcal/mol

Physical Properties
Molecular Weight: 369.468 g/mol	logS: -6.58609	SlogP: 5.09269	Reactive groups: 0

Topological Properties
Globularity: 0.0814922	Sterimol/B1: 2.39791	Sterimol/B2: 4.86034	Sterimol/B3: 5.57947
Sterimol/B4: 6.94743	Sterimol/L: 18.0959

Surface and Volume Properties
Accessible surface: 673.9	Positive charged surface: 404.026	Negative charged surface: 269.874	Volume: 376.375
Hydrophobic surface: 578.333	Hydrophilic surface: 95.567

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.