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CHEMDIV-ZINC06782872

MMsINC code: MMs01022694

Type: Ionized
Formula: C₂₆H₃₄N₃O₂+

SMILES:

O1CC[NH+](CC1)CCNC(=O)CCCc1c2c(n(c1)Cc1ccccc1C)cccc2

InChI:

InChI=1/C26H33N3O2/c1-21-7-2-3-8-22(21)19-29-20-23(24-10-4-5-11-25(24)29)9-6-12-26(30)27-13-14-28-15-17-31-18-16-28/h2-5,7-8,10-11,20H,6,9,12-19H2,1H3,(H,27,30)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.9875 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 420.577 g/mol	logS: -4.26688	SlogP: 2.61839	Reactive groups: 0

Topological Properties
Globularity: 0.0364433	Sterimol/B1: 2.32068	Sterimol/B2: 3.83616	Sterimol/B3: 4.09163
Sterimol/B4: 8.13477	Sterimol/L: 23.4218

Surface and Volume Properties
Accessible surface: 768.275	Positive charged surface: 567.584	Negative charged surface: 197.262	Volume: 443.625
Hydrophobic surface: 666.732	Hydrophilic surface: 101.543

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

MMs01022693
CHEMDIV-ZINC06782872