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NCID-ZINC05887626

MMsINC code: MMs02510110

Type: Ionized
Formula: C₂₆H₂₅N₂O₃+

SMILES:

Oc1ccccc1C1[NH+](Cc2ccccc2)C(Cc2c1[nH]c1c2cccc1)C(OC)=O

InChI:

InChI=1/C26H24N2O3/c1-31-26(30)22-15-20-18-11-5-7-13-21(18)27-24(20)25(19-12-6-8-14-23(19)29)28(22)16-17-9-3-2-4-10-17/h2-14,22,25,27,29H,15-16H2,1H3/p+1/t22-,25+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9826 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 413.497 g/mol	logS: -5.44065	SlogP: 3.50757	Reactive groups: 0

Topological Properties
Globularity: 0.314605	Sterimol/B1: 2.00035	Sterimol/B2: 4.18925	Sterimol/B3: 6.81768
Sterimol/B4: 11.2873	Sterimol/L: 15.5181

Surface and Volume Properties
Accessible surface: 672.193	Positive charged surface: 422.935	Negative charged surface: 244.089	Volume: 407.625
Hydrophobic surface: 598.509	Hydrophilic surface: 73.684

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02510109
NCID-ZINC05887626