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ENAMINE-ZINC03335450

MMsINC code: MMs01379466

Type: Ionized
Formula: C₂₂H₃₀N₃O₂+

SMILES:

O1CC[NH+](CC1)C1(CCCCC1)CNC(=O)c1cc(nc2c1cccc2)C

InChI:

InChI=1/C22H29N3O2/c1-17-15-19(18-7-3-4-8-20(18)24-17)21(26)23-16-22(9-5-2-6-10-22)25-11-13-27-14-12-25/h3-4,7-8,15H,2,5-6,9-14,16H2,1H3,(H,23,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.9604 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 368.501 g/mol	logS: -4.06906	SlogP: 1.89102	Reactive groups: 0

Topological Properties
Globularity: 0.281006	Sterimol/B1: 2.34994	Sterimol/B2: 3.92039	Sterimol/B3: 6.81789
Sterimol/B4: 7.89136	Sterimol/L: 14.5142

Surface and Volume Properties
Accessible surface: 626.928	Positive charged surface: 469.657	Negative charged surface: 153.831	Volume: 376.125
Hydrophobic surface: 568.937	Hydrophilic surface: 57.991

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs01379465
ENAMINE-ZINC03335450