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MMsINC code: MMs01218015

Type: Ionized
Formula: C₂₁H₃₀N₅OS+

SMILES:

S(Cc1ccc(cc1)C(=O)NCC[NH+](C)C)c1nc(cc(n1)N1CCCC1)C

InChI:

InChI=1/C21H29N5OS/c1-16-14-19(26-11-4-5-12-26)24-21(23-16)28-15-17-6-8-18(9-7-17)20(27)22-10-13-25(2)3/h6-9,14H,4-5,10-13,15H2,1-3H3,(H,22,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.6099 kcal/mol

Physical Properties
Molecular Weight: 400.571 g/mol	logS: -4.80285	SlogP: 1.81822	Reactive groups: 0

Topological Properties
Globularity: 0.0246065	Sterimol/B1: 2.09487	Sterimol/B2: 3.10503	Sterimol/B3: 4.55869
Sterimol/B4: 9.36169	Sterimol/L: 23.0367

Surface and Volume Properties
Accessible surface: 752.45	Positive charged surface: 582.411	Negative charged surface: 170.039	Volume: 405.5
Hydrophobic surface: 576.226	Hydrophilic surface: 176.224

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:

MMs01218014
COMGENEX-ZINC06869738