MMsINC Database Search


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MMsINC code: MMs00764067

Type: Ionized
Formula: C₂₂H₃₁N₂O₂+

SMILES:

O(CC(O)CN1CC[NH+](CC1)Cc1ccccc1)c1ccc(cc1)CC

InChI:

InChI=1/C22H30N2O2/c1-2-19-8-10-22(11-9-19)26-18-21(25)17-24-14-12-23(13-15-24)16-20-6-4-3-5-7-20/h3-11,21,25H,2,12-18H2,1H3/p+1/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.0456 kcal/mol

Physical Properties
Molecular Weight: 355.502 g/mol	logS: -3.90999	SlogP: 1.65577	Reactive groups: 0

Topological Properties
Globularity: 0.0325326	Sterimol/B1: 2.708	Sterimol/B2: 3.01607	Sterimol/B3: 4.69688
Sterimol/B4: 4.77621	Sterimol/L: 23.0007

Surface and Volume Properties
Accessible surface: 696.821	Positive charged surface: 496.609	Negative charged surface: 200.212	Volume: 381.875
Hydrophobic surface: 615.496	Hydrophilic surface: 81.325

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:

MMs00764066
CHEMBRIDGE-ZINC04163094