MMsINC Database Search


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MMsINC code: MMs02353343

Type: Ionized
Formula: C₂₀H₂₈N₃O₂+

SMILES:

O(CC(O)CN1CC[NH+](CC1)Cc1ccccc1)c1ccccc1N

InChI:

InChI=1/C20H27N3O2/c21-19-8-4-5-9-20(19)25-16-18(24)15-23-12-10-22(11-13-23)14-17-6-2-1-3-7-17/h1-9,18,24H,10-16,21H2/p+1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.288 kcal/mol

Physical Properties
Molecular Weight: 342.463 g/mol	logS: -2.64173	SlogP: 0.6756	Reactive groups: 0

Topological Properties
Globularity: 0.0346929	Sterimol/B1: 3.17628	Sterimol/B2: 3.5977	Sterimol/B3: 3.94633
Sterimol/B4: 5.43645	Sterimol/L: 21.1834

Surface and Volume Properties
Accessible surface: 652.554	Positive charged surface: 471.82	Negative charged surface: 180.734	Volume: 355.75
Hydrophobic surface: 541.378	Hydrophilic surface: 111.176

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02353342
NCID-ZINC01730392