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CHEMDIV-ZINC02764937

MMsINC code: MMs00887744

Type: Ionized
Formula: C₂₈H₃₅N₃O+2

SMILES:

O(CC)c1ccc(cc1)C[NH+]1CC[NH+](CC1)Cc1cc2c3c(n(c2cc1)CC)cccc3

InChI:

InChI=1/C28H33N3O/c1-3-31-27-8-6-5-7-25(27)26-19-23(11-14-28(26)31)21-30-17-15-29(16-18-30)20-22-9-12-24(13-10-22)32-4-2/h5-14,19H,3-4,15-18,20-21H2,1-2H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.445 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 429.608 g/mol	logS: -5.75757	SlogP: 3.4959	Reactive groups: 0

Topological Properties
Globularity: 0.0741107	Sterimol/B1: 2.4366	Sterimol/B2: 4.34223	Sterimol/B3: 5.04794
Sterimol/B4: 9.52923	Sterimol/L: 21.9184

Surface and Volume Properties
Accessible surface: 786.708	Positive charged surface: 558.441	Negative charged surface: 217.629	Volume: 461.875
Hydrophobic surface: 697.522	Hydrophilic surface: 89.186

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
Chiral centers: 0

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:

MMs00887743
CHEMDIV-ZINC02764937