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CHEMDIV-ZINC03625769

MMsINC code: MMs00911842

Type: Ionized
Formula: C₂₂H₃₃N₂O₃+

SMILES:

O1CCOC12CC[NH+](CC2)C(C(=O)NC1CCCCC1)c1ccc(cc1)C

InChI:

InChI=1/C22H32N2O3/c1-17-7-9-18(10-8-17)20(21(25)23-19-5-3-2-4-6-19)24-13-11-22(12-14-24)26-15-16-27-22/h7-10,19-20H,2-6,11-16H2,1H3,(H,23,25)/p+1/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.3731 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 373.517 g/mol	logS: -4.39203	SlogP: 2.00232	Reactive groups: 0

Topological Properties
Globularity: 0.0772471	Sterimol/B1: 1.969	Sterimol/B2: 3.5141	Sterimol/B3: 3.89775
Sterimol/B4: 11.7289	Sterimol/L: 16.7274

Surface and Volume Properties
Accessible surface: 673.577	Positive charged surface: 530.043	Negative charged surface: 143.534	Volume: 385.75
Hydrophobic surface: 622.025	Hydrophilic surface: 51.552

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs00911841
CHEMDIV-ZINC03625769