MMsINC Database Search


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MMsINC code: MMs00888795

Type: Ionized
Formula: C₂₂H₃₀NO₂+

SMILES:

O1CC[NH+](CC1)CC(C(O)(C)c1ccc(cc1)CC)c1ccccc1

InChI:

InChI=1/C22H29NO2/c1-3-18-9-11-20(12-10-18)22(2,24)21(19-7-5-4-6-8-19)17-23-13-15-25-16-14-23/h4-12,21,24H,3,13-17H2,1-2H3/p+1/t21-,22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.386 kcal/mol

Physical Properties
Molecular Weight: 340.487 g/mol	logS: -4.34116	SlogP: 2.46687	Reactive groups: 0

Topological Properties
Globularity: 0.129338	Sterimol/B1: 3.28412	Sterimol/B2: 4.78258	Sterimol/B3: 5.06763
Sterimol/B4: 5.57037	Sterimol/L: 15.871

Surface and Volume Properties
Accessible surface: 624.121	Positive charged surface: 453.178	Negative charged surface: 170.942	Volume: 370.625
Hydrophobic surface: 536.87	Hydrophilic surface: 87.251

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs00888794
CHEMDIV-ZINC02907803