MMsINC Database Search


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MMsINC code: MMs00672038

Type: Neutral
Formula: C₂₃H₂₇N₃O

SMILES:

O=C(NC(C)(C)c1cc(ccc1)C(C)=C)NCCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C23H27N3O/c1-16(2)17-8-7-9-19(14-17)23(3,4)26-22(27)24-13-12-18-15-25-21-11-6-5-10-20(18)21/h5-11,14-15,25H,1,12-13H2,2-4H3,(H2,24,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.8268 kcal/mol

Physical Properties
Molecular Weight: 361.489 g/mol	logS: -5.57301	SlogP: 5.28947	Reactive groups: 1

Topological Properties
Globularity: 0.0734849	Sterimol/B1: 2.37778	Sterimol/B2: 3.82233	Sterimol/B3: 5.2077
Sterimol/B4: 8.19769	Sterimol/L: 19.024

Surface and Volume Properties
Accessible surface: 687.06	Positive charged surface: 429.67	Negative charged surface: 252.701	Volume: 378.75
Hydrophobic surface: 533.001	Hydrophilic surface: 154.059

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 1	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.