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MMsINC code: MMs00767646

Type: Ionized
Formula: C₂₆H₂₈N₃O₂+

SMILES:

O=C1N(CCN2CC[NH+](CC2)CCc2ccccc2)C(=O)c2c3c1cccc3ccc2

InChI:

InChI=1/C26H27N3O2/c30-25-22-10-4-8-21-9-5-11-23(24(21)22)26(31)29(25)19-18-28-16-14-27(15-17-28)13-12-20-6-2-1-3-7-20/h1-11H,12-19H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.424 kcal/mol

Physical Properties
Molecular Weight: 414.529 g/mol	logS: -5.56221	SlogP: 1.87897	Reactive groups: 0

Topological Properties
Globularity: 0.0303339	Sterimol/B1: 3.58333	Sterimol/B2: 3.63326	Sterimol/B3: 4.83326
Sterimol/B4: 5.13752	Sterimol/L: 23.0985

Surface and Volume Properties
Accessible surface: 728.123	Positive charged surface: 476.225	Negative charged surface: 239.425	Volume: 418.875
Hydrophobic surface: 643.46	Hydrophilic surface: 84.663

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs00767645
CHEMBRIDGE-ZINC04292093