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NCID-ZINC01715931

MMsINC code: MMs02341665

Type: Ionized
Formula: C₂₅H₂₈NO₃+

SMILES:

O(C)c1cc2c(cc1OC)CC[NH+](Cc1ccccc1)C2Cc1ccccc1O

InChI:

InChI=1/C25H27NO3/c1-28-24-15-19-12-13-26(17-18-8-4-3-5-9-18)22(21(19)16-25(24)29-2)14-20-10-6-7-11-23(20)27/h3-11,15-16,22,27H,12-14,17H2,1-2H3/p+1/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.45 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 390.503 g/mol	logS: -4.75189	SlogP: 3.69624	Reactive groups: 0

Topological Properties
Globularity: 0.213881	Sterimol/B1: 2.22459	Sterimol/B2: 2.91825	Sterimol/B3: 7.17131
Sterimol/B4: 8.14776	Sterimol/L: 16.2552

Surface and Volume Properties
Accessible surface: 650.764	Positive charged surface: 471.01	Negative charged surface: 179.753	Volume: 404.875
Hydrophobic surface: 605.864	Hydrophilic surface: 44.9

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:

MMs02341664
NCID-ZINC01715931