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MMsINC code: MMs02038303

Type: Ionized
Formula: C₂₁H₃₀N₃O₂+

SMILES:

O(CC(O)C[NH+]1CCN(CC1)c1ncccc1)c1cc(cc(C)c1C)C

InChI:

InChI=1/C21H29N3O2/c1-16-12-17(2)18(3)20(13-16)26-15-19(25)14-23-8-10-24(11-9-23)21-6-4-5-7-22-21/h4-7,12-13,19,25H,8-11,14-15H2,1-3H3/p+1/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.168 kcal/mol

Physical Properties
Molecular Weight: 356.49 g/mol	logS: -3.13824	SlogP: 1.15166	Reactive groups: 0

Topological Properties
Globularity: 0.0232239	Sterimol/B1: 2.09602	Sterimol/B2: 2.78462	Sterimol/B3: 4.10254
Sterimol/B4: 7.55496	Sterimol/L: 21.1882

Surface and Volume Properties
Accessible surface: 678.184	Positive charged surface: 508.662	Negative charged surface: 169.523	Volume: 374.75
Hydrophobic surface: 608.76	Hydrophilic surface: 69.424

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs02038302
IFLAB-ZINC04305255