MMsINC Database Search


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MMsINC code: MMs02760169

Type: Neutral
Formula: C₂₄H₂₃N₃O₂

SMILES:

OC(CNC(=O)c1[nH]c2c(n1)cccc2)(c1ccc(cc1)C)c1ccc(cc1)C

InChI:

InChI=1/C24H23N3O2/c1-16-7-11-18(12-8-16)24(29,19-13-9-17(2)10-14-19)15-25-23(28)22-26-20-5-3-4-6-21(20)27-22/h3-14,29H,15H2,1-2H3,(H,25,28)(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.168 kcal/mol

Physical Properties
Molecular Weight: 385.467 g/mol	logS: -6.06363	SlogP: 4.15714	Reactive groups: 0

Topological Properties
Globularity: 0.0802041	Sterimol/B1: 2.69519	Sterimol/B2: 3.69717	Sterimol/B3: 4.10609
Sterimol/B4: 8.90162	Sterimol/L: 19.256

Surface and Volume Properties
Accessible surface: 686.833	Positive charged surface: 400.642	Negative charged surface: 286.19	Volume: 380
Hydrophobic surface: 578.086	Hydrophilic surface: 108.747

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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.