MMsINC Database Search


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MMsINC code: MMs00711757

Type: Ionized
Formula: C₂₂H₂₈N₃O₂+

SMILES:

O(CC)C(=O)N1CC[NH+](CC1)Cc1cc2c3c(n(c2cc1)CC)cccc3

InChI:

InChI=1/C22H27N3O2/c1-3-25-20-8-6-5-7-18(20)19-15-17(9-10-21(19)25)16-23-11-13-24(14-12-23)22(26)27-4-2/h5-10,15H,3-4,11-14,16H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.9287 kcal/mol

Physical Properties
Molecular Weight: 366.485 g/mol	logS: -4.20919	SlogP: 3.2042	Reactive groups: 0

Topological Properties
Globularity: 0.0936967	Sterimol/B1: 2.0847	Sterimol/B2: 4.01265	Sterimol/B3: 6.56229
Sterimol/B4: 6.68399	Sterimol/L: 17.2665

Surface and Volume Properties
Accessible surface: 677.511	Positive charged surface: 482.228	Negative charged surface: 184.026	Volume: 376.75
Hydrophobic surface: 575.36	Hydrophilic surface: 102.151

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs00711756
CHEMBRIDGE-ZINC02498451