MMsINC Database Search


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MMsINC code: MMs00722503

Type: Neutral
Formula: C₂₄H₂₃N₃O

SMILES:

Oc1c2nc(ccc2ccc1C(Nc1nc(ccc1)C)c1ccccc1C)C

InChI:

InChI=1/C24H23N3O/c1-15-7-4-5-9-19(15)23(27-21-10-6-8-16(2)25-21)20-14-13-18-12-11-17(3)26-22(18)24(20)28/h4-14,23,28H,1-3H3,(H,25,27)/t23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.294 kcal/mol

Physical Properties
Molecular Weight: 369.468 g/mol	logS: -5.09755	SlogP: 5.55766	Reactive groups: 0

Topological Properties
Globularity: 0.135723	Sterimol/B1: 2.23646	Sterimol/B2: 4.13193	Sterimol/B3: 6.13068
Sterimol/B4: 8.41674	Sterimol/L: 15.5842

Surface and Volume Properties
Accessible surface: 648.849	Positive charged surface: 391.414	Negative charged surface: 252.156	Volume: 371.75
Hydrophobic surface: 575.795	Hydrophilic surface: 73.054

Pharmacophoric Properties
Hydrogen bond donors: 2	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.