MMsINC Database Search


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MMsINC code: MMs01211685

Type: Ionized
Formula: C₂₁H₃₀N₅O₂S+

SMILES:

S(Cc1ccc(cc1)C(=O)NCC[NH+](C)C)c1nc(cc(n1)N1CCOCC1)C

InChI:

InChI=1/C21H29N5O2S/c1-16-14-19(26-10-12-28-13-11-26)24-21(23-16)29-15-17-4-6-18(7-5-17)20(27)22-8-9-25(2)3/h4-7,14H,8-13,15H2,1-3H3,(H,22,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.4728 kcal/mol

Physical Properties
Molecular Weight: 416.57 g/mol	logS: -4.54195	SlogP: 1.05462	Reactive groups: 0

Topological Properties
Globularity: 0.0256727	Sterimol/B1: 2.26718	Sterimol/B2: 2.89697	Sterimol/B3: 4.36289
Sterimol/B4: 9.50488	Sterimol/L: 21.88

Surface and Volume Properties
Accessible surface: 770.257	Positive charged surface: 596.123	Negative charged surface: 174.134	Volume: 413.5
Hydrophobic surface: 576.949	Hydrophilic surface: 193.308

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs01211684
COMGENEX-ZINC06802247