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COMGENEX-ZINC04932276

MMsINC code: MMs01171386

Type: Ionized
Formula: C₂₇H₃₇N₂O₂+

SMILES:

O(Cc1ccccc1)CC(O)C[NH+](Cc1n(ccc1)Cc1ccccc1C)CC(C)C

InChI:

InChI=1/C27H36N2O2/c1-22(2)16-28(19-27(30)21-31-20-24-11-5-4-6-12-24)18-26-14-9-15-29(26)17-25-13-8-7-10-23(25)3/h4-15,22,27,30H,16-21H2,1-3H3/p+1/t27-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.06 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 421.605 g/mol	logS: -4.40266	SlogP: 4.26262	Reactive groups: 0

Topological Properties
Globularity: 0.103634	Sterimol/B1: 3.5075	Sterimol/B2: 3.91239	Sterimol/B3: 4.81547
Sterimol/B4: 9.60659	Sterimol/L: 18.2875

Surface and Volume Properties
Accessible surface: 733.44	Positive charged surface: 495.588	Negative charged surface: 237.852	Volume: 463.125
Hydrophobic surface: 652.366	Hydrophilic surface: 81.074

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs01171385
COMGENEX-ZINC04932276