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MMsINC code: MMs00901260

Type: Ionized
Formula: C₂₁H₃₂N₃O₂+

SMILES:

O=C1N(Cc2ccc(cc2)C)C(CC1)C(=O)NCC[NH+]1CCCCCC1

InChI:

InChI=1/C21H31N3O2/c1-17-6-8-18(9-7-17)16-24-19(10-11-20(24)25)21(26)22-12-15-23-13-4-2-3-5-14-23/h6-9,19H,2-5,10-16H2,1H3,(H,22,26)/p+1/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.6012 kcal/mol

Physical Properties
Molecular Weight: 358.506 g/mol	logS: -3.13346	SlogP: 1.32752	Reactive groups: 0

Topological Properties
Globularity: 0.0618204	Sterimol/B1: 2.69539	Sterimol/B2: 2.80585	Sterimol/B3: 5.18016
Sterimol/B4: 7.66362	Sterimol/L: 19.4241

Surface and Volume Properties
Accessible surface: 667.31	Positive charged surface: 493.835	Negative charged surface: 173.475	Volume: 377.75
Hydrophobic surface: 574.433	Hydrophilic surface: 92.877

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

search links for this molecule:

Parent related molecule:

MMs00901259
CHEMDIV-ZINC03007846