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CHEMDIV-ZINC06737055

MMsINC code: MMs01005144

Type: Ionized
Formula: C₂₂H₃₄N₃O₂+

SMILES:

OC(CN1CC[NH+](CC1)C1CCCCC1)c1cc2CCN(c2cc1)C(=O)C

InChI:

InChI=1/C22H33N3O2/c1-17(26)25-10-9-18-15-19(7-8-21(18)25)22(27)16-23-11-13-24(14-12-23)20-5-3-2-4-6-20/h7-8,15,20,22,27H,2-6,9-14,16H2,1H3/p+1/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.652 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 372.533 g/mol	logS: -2.8346	SlogP: 1.25767	Reactive groups: 0

Topological Properties
Globularity: 0.031209	Sterimol/B1: 3.17945	Sterimol/B2: 3.64078	Sterimol/B3: 3.97346
Sterimol/B4: 4.55311	Sterimol/L: 22.0472

Surface and Volume Properties
Accessible surface: 678.342	Positive charged surface: 524.049	Negative charged surface: 154.293	Volume: 389.75
Hydrophobic surface: 590.832	Hydrophilic surface: 87.51

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:

MMs01005143
CHEMDIV-ZINC06737055