MMsINC Database Search


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MMsINC code: MMs01136681

Type: Ionized
Formula: C₂₁H₃₀N₃O₂S+

SMILES:

s1c(ccc1C)CN(Cc1ccccc1)C(=O)CNCC[NH+]1CCOCC1

InChI:

InChI=1/C21H29N3O2S/c1-18-7-8-20(27-18)17-24(16-19-5-3-2-4-6-19)21(25)15-22-9-10-23-11-13-26-14-12-23/h2-8,22H,9-17H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.8734 kcal/mol

Physical Properties
Molecular Weight: 388.556 g/mol	logS: -3.2449	SlogP: 1.62282	Reactive groups: 0

Topological Properties
Globularity: 0.0520797	Sterimol/B1: 2.80687	Sterimol/B2: 3.02211	Sterimol/B3: 4.80645
Sterimol/B4: 10.5159	Sterimol/L: 19.652

Surface and Volume Properties
Accessible surface: 708.047	Positive charged surface: 501.64	Negative charged surface: 206.406	Volume: 396.75
Hydrophobic surface: 622.258	Hydrophilic surface: 85.789

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

search links for this molecule:

Parent related molecule:

MMs01136680
COMGENEX-ZINC04407135