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BACHEM-ZINC04899674

MMsINC code: MMs00485184

Type: Ionized
Formula: C₂₄H₂₃N₂O₃-

SMILES:

O=C(NC(c1ccc(cc1)C)(c1ccccc1)c1ccccc1)CC(N)C(=O)[O-]

InChI:

InChI=1/C24H24N2O3/c1-17-12-14-20(15-13-17)24(18-8-4-2-5-9-18,19-10-6-3-7-11-19)26-22(27)16-21(25)23(28)29/h2-15,21H,16,25H2,1H3,(H,26,27)(H,28,29)/p-1/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.302 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 387.459 g/mol	logS: -5.3703	SlogP: 2.18192	Reactive groups: 0

Topological Properties
Globularity: 0.459211	Sterimol/B1: 3.06956	Sterimol/B2: 5.59469	Sterimol/B3: 5.69264
Sterimol/B4: 8.51327	Sterimol/L: 15.049

Surface and Volume Properties
Accessible surface: 650.865	Positive charged surface: 366.704	Negative charged surface: 284.161	Volume: 387.375
Hydrophobic surface: 503.135	Hydrophilic surface: 147.73

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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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Parent related molecule:

MMs00485183
BACHEM-ZINC04899674