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PUBCHEM-ZINC03539361

MMsINC code: MMs03016242

Type: Ionized
Formula: C₂₄H₃₂N₃O₂+

SMILES:

O=C(C)c1ccc(N2CC[NH+](CC2)CC(=O)Nc2ccc(cc2)C(CC)C)cc1

InChI:

InChI=1/C24H31N3O2/c1-4-18(2)20-5-9-22(10-6-20)25-24(29)17-26-13-15-27(16-14-26)23-11-7-21(8-12-23)19(3)28/h5-12,18H,4,13-17H2,1-3H3,(H,25,29)/p+1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.36 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 394.539 g/mol	logS: -5.66291	SlogP: 2.7463	Reactive groups: 0

Topological Properties
Globularity: 0.025426	Sterimol/B1: 2.43548	Sterimol/B2: 3.40048	Sterimol/B3: 4.2069
Sterimol/B4: 6.79229	Sterimol/L: 24.7095

Surface and Volume Properties
Accessible surface: 736.631	Positive charged surface: 518.233	Negative charged surface: 218.398	Volume: 415
Hydrophobic surface: 589.245	Hydrophilic surface: 147.386

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:

MMs03016241
PUBCHEM-ZINC03539361