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MMsINC code: MMs00405001

Type: Ionized
Formula: C₂₁H₂₆N₃O₂+

SMILES:

O=C(C)c1ccc(NC(=O)C[NH+]2CCN(CC2)c2cc(ccc2)C)cc1

InChI:

InChI=1/C21H25N3O2/c1-16-4-3-5-20(14-16)24-12-10-23(11-13-24)15-21(26)22-19-8-6-18(7-9-19)17(2)25/h3-9,14H,10-13,15H2,1-2H3,(H,22,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.787 kcal/mol

Physical Properties
Molecular Weight: 352.458 g/mol	logS: -4.11725	SlogP: 1.54122	Reactive groups: 0

Topological Properties
Globularity: 0.0321993	Sterimol/B1: 2.22083	Sterimol/B2: 2.853	Sterimol/B3: 4.45486
Sterimol/B4: 6.959	Sterimol/L: 21.1613

Surface and Volume Properties
Accessible surface: 658.338	Positive charged surface: 443.92	Negative charged surface: 214.418	Volume: 361.25
Hydrophobic surface: 545.978	Hydrophilic surface: 112.36

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00405000
ASINEX-ZINC04930614