MMsINC Database Search


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MMsINC code: MMs01153083

Type: Ionized
Formula: C₂₁H₂₆N₃OS+

SMILES:

s1c2n(Cc3ccccc3C)c(cc2cc1)C(=O)N1CC[NH+](CC1)CC

InChI:

InChI=1/C21H25N3OS/c1-3-22-9-11-23(12-10-22)20(25)19-14-17-8-13-26-21(17)24(19)15-18-7-5-4-6-16(18)2/h4-8,13-14H,3,9-12,15H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.8161 kcal/mol

Physical Properties
Molecular Weight: 368.525 g/mol	logS: -4.77147	SlogP: 2.68652	Reactive groups: 0

Topological Properties
Globularity: 0.240991	Sterimol/B1: 2.28353	Sterimol/B2: 4.10209	Sterimol/B3: 6.10336
Sterimol/B4: 6.60639	Sterimol/L: 15.2677

Surface and Volume Properties
Accessible surface: 576.329	Positive charged surface: 379.67	Negative charged surface: 193.099	Volume: 371.75
Hydrophobic surface: 498.955	Hydrophilic surface: 77.374

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

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Parent related molecule:

MMs01153082
COMGENEX-ZINC04706075