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ENAMINE-ZINC06589335

MMsINC code: MMs01680389

Type: Ionized
Formula: C₂₄H₂₇N₂O₂+

SMILES:

O(C)c1ccc(cc1)CNC(=O)C([NH2+]C(c1ccccc1)c1ccccc1)C

InChI:

InChI=1/C24H26N2O2/c1-18(24(27)25-17-19-13-15-22(28-2)16-14-19)26-23(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-16,18,23,26H,17H2,1-2H3,(H,25,27)/p+1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.7905 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 375.492 g/mol	logS: -5.18695	SlogP: 3.4148	Reactive groups: 0

Topological Properties
Globularity: 0.114573	Sterimol/B1: 2.10097	Sterimol/B2: 3.71651	Sterimol/B3: 7.35658
Sterimol/B4: 7.86627	Sterimol/L: 19.3976

Surface and Volume Properties
Accessible surface: 708.579	Positive charged surface: 453.229	Negative charged surface: 255.35	Volume: 397.5
Hydrophobic surface: 635.232	Hydrophilic surface: 73.347

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

MMs01680388
ENAMINE-ZINC06589335