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CHEMBRIDGE-ZINC04913216

MMsINC code: MMs00810890

Type: Ionized
Formula: C₂₂H₃₀NO₄+

SMILES:

O1C(C[NH+](CC1C)CCOCCOc1cc(Oc2ccccc2)ccc1)C

InChI:

InChI=1/C22H29NO4/c1-18-16-23(17-19(2)26-18)11-12-24-13-14-25-21-9-6-10-22(15-21)27-20-7-4-3-5-8-20/h3-10,15,18-19H,11-14,16-17H2,1-2H3/p+1/t18-,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.063 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 372.485 g/mol	logS: -4.18001	SlogP: 2.5664	Reactive groups: 0

Topological Properties
Globularity: 0.212329	Sterimol/B1: 2.68296	Sterimol/B2: 4.5895	Sterimol/B3: 5.94708
Sterimol/B4: 7.22794	Sterimol/L: 16.1504

Surface and Volume Properties
Accessible surface: 674.255	Positive charged surface: 497.556	Negative charged surface: 176.699	Volume: 386.75
Hydrophobic surface: 615.98	Hydrophilic surface: 58.275

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs00810889
CHEMBRIDGE-ZINC04913216