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MMsINC code: MMs03848792

Type: Ionized
Formula: C₂₁H₂₄N₃O+

SMILES:

O(C)c1cc(ccc1)C([NH+]1CCNCC1)c1cc2c(cc1)cncc2

InChI:

InChI=1/C21H23N3O/c1-25-20-4-2-3-17(14-20)21(24-11-9-22-10-12-24)18-5-6-19-15-23-8-7-16(19)13-18/h2-8,13-15,21-22H,9-12H2,1H3/p+1/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.908 kcal/mol

Physical Properties
Molecular Weight: 334.443 g/mol	logS: -3.58574	SlogP: 1.9164	Reactive groups: 0

Topological Properties
Globularity: 0.197554	Sterimol/B1: 2.17657	Sterimol/B2: 3.10043	Sterimol/B3: 5.27555
Sterimol/B4: 10.444	Sterimol/L: 14.5514

Surface and Volume Properties
Accessible surface: 605.685	Positive charged surface: 466.316	Negative charged surface: 129.565	Volume: 347.875
Hydrophobic surface: 537.49	Hydrophilic surface: 68.195

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:

MMs03848791
PUBCHEM-ZINC06715349