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COMGENEX-ZINC06776502

MMsINC code: MMs01208741

Type: Neutral
Formula: C₂₂H₃₂N₃O₃+

SMILES:

O1CC(N(C(=O)Cc2ccccc2)C12CCCCC2)C(=O)N1CC[NH+](CC1)C

InChI:

InChI=1/C22H31N3O3/c1-23-12-14-24(15-13-23)21(27)19-17-28-22(10-6-3-7-11-22)25(19)20(26)16-18-8-4-2-5-9-18/h2,4-5,8-9,19H,3,6-7,10-17H2,1H3/p+1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.779 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 386.516 g/mol	logS: -3.39399	SlogP: 0.47377	Reactive groups: 0

Topological Properties
Globularity: 0.127497	Sterimol/B1: 3.65301	Sterimol/B2: 4.00922	Sterimol/B3: 5.71371
Sterimol/B4: 7.36084	Sterimol/L: 15.5738

Surface and Volume Properties
Accessible surface: 663.031	Positive charged surface: 519.461	Negative charged surface: 143.571	Volume: 393
Hydrophobic surface: 589.739	Hydrophilic surface: 73.292

Pharmacophoric Properties
Hydrogen bond donors: 0	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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Ions/Tautomers related molecules

MMs01208742
COMGENEX-ZINC06776502