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NCID-ZINC05551924

MMsINC code: MMs02474470

Type: Ionized
Formula: C₂₆H₃₃ClN₃O+

SMILES:

Clc1cc2nc3c(cc(OC)cc3)c(NCCCC3C4[NH+](CCC3)CCCC4)c2cc1

InChI:

InChI=1/C26H32ClN3O/c1-31-20-10-12-23-22(17-20)26(21-11-9-19(27)16-24(21)29-23)28-13-4-6-18-7-5-15-30-14-3-2-8-25(18)30/h9-12,16-18,25H,2-8,13-15H2,1H3,(H,28,29)/p+1/t18-,25-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.0635 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 439.023 g/mol	logS: -6.06113	SlogP: 5.0895	Reactive groups: 0

Topological Properties
Globularity: 0.0730241	Sterimol/B1: 2.37965	Sterimol/B2: 3.91302	Sterimol/B3: 4.6898
Sterimol/B4: 13.3002	Sterimol/L: 16.9379

Surface and Volume Properties
Accessible surface: 741.2	Positive charged surface: 525.758	Negative charged surface: 206.77	Volume: 442.25
Hydrophobic surface: 670.834	Hydrophilic surface: 70.366

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: 1	Oprea's lead like rule: 0

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Parent related molecule:

MMs02474469
NCID-ZINC05551924