MMsINC Database Search


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MMsINC code: MMs00971829

Type: Ionized
Formula: C₂₁H₂₇N₄O₂S+

SMILES:

s1c-2c(cc1C(=O)NCCN1CC[NH+](CC1)C)C(=O)N(c1c-2cccc1)CC

InChI:

InChI=1/C21H26N4O2S/c1-3-25-17-7-5-4-6-15(17)19-16(21(25)27)14-18(28-19)20(26)22-8-9-24-12-10-23(2)11-13-24/h4-7,14H,3,8-13H2,1-2H3,(H,22,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8985 kcal/mol

Physical Properties
Molecular Weight: 399.539 g/mol	logS: -4.1988	SlogP: 0.9553	Reactive groups: 0

Topological Properties
Globularity: 0.0334891	Sterimol/B1: 2.50012	Sterimol/B2: 2.54406	Sterimol/B3: 4.89423
Sterimol/B4: 7.98329	Sterimol/L: 20.5291

Surface and Volume Properties
Accessible surface: 689.904	Positive charged surface: 498.421	Negative charged surface: 191.483	Volume: 389.375
Hydrophobic surface: 542.05	Hydrophilic surface: 147.854

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

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Parent related molecule:

MMs00971828
CHEMDIV-ZINC04939256