MMsINC Database Search


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MMsINC code: MMs01837990

Type: Neutral
Formula: C₂₄H₂₁N₃O

SMILES:

O=C(C(Nc1nc(c2cc(ccc2n1)C)C)c1ccccc1)c1ccccc1

InChI:

InChI=1/C24H21N3O/c1-16-13-14-21-20(15-16)17(2)25-24(26-21)27-22(18-9-5-3-6-10-18)23(28)19-11-7-4-8-12-19/h3-15,22H,1-2H3,(H,25,26,27)/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5075 kcal/mol

Physical Properties
Molecular Weight: 367.452 g/mol	logS: -7.18708	SlogP: 5.37824	Reactive groups: 0

Topological Properties
Globularity: 0.188503	Sterimol/B1: 2.91598	Sterimol/B2: 4.03503	Sterimol/B3: 6.41306
Sterimol/B4: 6.93686	Sterimol/L: 17.1568

Surface and Volume Properties
Accessible surface: 652.666	Positive charged surface: 369.907	Negative charged surface: 277.91	Volume: 369.875
Hydrophobic surface: 584.148	Hydrophilic surface: 68.518

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.