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CHEMDIV-ZINC06746074

MMsINC code: MMs01009121

Type: Ionized
Formula: C₂₈H₃₄NO₂+

SMILES:

O1CC[NH+](CC1)CC(C(O)(Cc1ccccc1)c1ccc(cc1)CC)c1ccccc1

InChI:

InChI=1/C28H33NO2/c1-2-23-13-15-26(16-14-23)28(30,21-24-9-5-3-6-10-24)27(25-11-7-4-8-12-25)22-29-17-19-31-20-18-29/h3-16,27,30H,2,17-22H2,1H3/p+1/t27-,28-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.576 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 416.585 g/mol	logS: -5.84332	SlogP: 3.68964	Reactive groups: 0

Topological Properties
Globularity: 0.158332	Sterimol/B1: 3.04281	Sterimol/B2: 4.64618	Sterimol/B3: 5.9496
Sterimol/B4: 7.99263	Sterimol/L: 16.8036

Surface and Volume Properties
Accessible surface: 696.123	Positive charged surface: 518.415	Negative charged surface: 177.708	Volume: 450
Hydrophobic surface: 633.118	Hydrophilic surface: 63.005

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

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:

MMs01009120
CHEMDIV-ZINC06746074