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MMsINC code: MMs01705975

Type: Ionized
Formula: C₂₁H₂₈N₃O₂+

SMILES:

O(CC[NH+]1CCN(CC1)\C(=N/C)\c1ccccc1)c1ccc(OC)cc1

InChI:

InChI=1/C21H27N3O2/c1-22-21(18-6-4-3-5-7-18)24-14-12-23(13-15-24)16-17-26-20-10-8-19(25-2)9-11-20/h3-11H,12-17H2,1-2H3/p+1/b22-21-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.711 kcal/mol

Physical Properties
Molecular Weight: 354.474 g/mol	logS: -3.43723	SlogP: 1.3511	Reactive groups: 0

Topological Properties
Globularity: 0.122079	Sterimol/B1: 2.32093	Sterimol/B2: 4.54042	Sterimol/B3: 4.75483
Sterimol/B4: 8.29898	Sterimol/L: 18.6129

Surface and Volume Properties
Accessible surface: 661.948	Positive charged surface: 504.293	Negative charged surface: 157.655	Volume: 372.75
Hydrophobic surface: 612.801	Hydrophilic surface: 49.147

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:

MMs01705974
ENAMINE-ZINC06850779