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MMsINC code: MMs01165537

Type: Ionized
Formula: C₂₆H₃₂N₃O₂+

SMILES:

O1CC[NH+](CC1)CCCN(C(=O)c1ccc(cc1)-c1ccccc1)Cc1n(ccc1)C

InChI:

InChI=1/C26H31N3O2/c1-27-14-5-9-25(27)21-29(16-6-15-28-17-19-31-20-18-28)26(30)24-12-10-23(11-13-24)22-7-3-2-4-8-22/h2-5,7-14H,6,15-21H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.025 kcal/mol

Physical Properties
Molecular Weight: 418.561 g/mol	logS: -4.4762	SlogP: 3.2653	Reactive groups: 0

Topological Properties
Globularity: 0.124136	Sterimol/B1: 4.25142	Sterimol/B2: 4.43116	Sterimol/B3: 5.38255
Sterimol/B4: 8.93171	Sterimol/L: 17.7826

Surface and Volume Properties
Accessible surface: 742.348	Positive charged surface: 514.152	Negative charged surface: 224.708	Volume: 439.75
Hydrophobic surface: 646.173	Hydrophilic surface: 96.175

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs01165536
COMGENEX-ZINC04877254