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MMsINC code: MMs01177382

Type: Neutral
Formula: C₂₁H₃₀N₃O₃+

SMILES:

O1CC[NH+](CC1)CCCN(Cc1n(ccc1)C)C(=O)COc1ccccc1

InChI:

InChI=1/C21H29N3O3/c1-22-10-5-7-19(22)17-24(12-6-11-23-13-15-26-16-14-23)21(25)18-27-20-8-3-2-4-9-20/h2-5,7-10H,6,11-18H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.174 kcal/mol

Physical Properties
Molecular Weight: 372.489 g/mol	logS: -2.12664	SlogP: 1.3635	Reactive groups: 0

Topological Properties
Globularity: 0.0875788	Sterimol/B1: 2.46061	Sterimol/B2: 2.59445	Sterimol/B3: 6.04444
Sterimol/B4: 10.2767	Sterimol/L: 17.9259

Surface and Volume Properties
Accessible surface: 693.235	Positive charged surface: 504.036	Negative charged surface: 189.198	Volume: 388.25
Hydrophobic surface: 594.044	Hydrophilic surface: 99.191

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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Ions/Tautomers related molecules

MMs01177383
COMGENEX-ZINC06669161