MMsINC Database Search


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MMsINC code: MMs00403215

Type: Neutral
Formula: C₂₀H₂₅N₃O₂S

SMILES:

s1cccc1CNC(=O)CN1CCC(NC(=O)c2cc(ccc2)C)CC1

InChI:

InChI=1/C20H25N3O2S/c1-15-4-2-5-16(12-15)20(25)22-17-7-9-23(10-8-17)14-19(24)21-13-18-6-3-11-26-18/h2-6,11-12,17H,7-10,13-14H2,1H3,(H,21,24)(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4204 kcal/mol

Physical Properties
Molecular Weight: 371.505 g/mol	logS: -4.20234	SlogP: 2.83352	Reactive groups: 0

Topological Properties
Globularity: 0.0322127	Sterimol/B1: 2.3729	Sterimol/B2: 3.19407	Sterimol/B3: 4.09566
Sterimol/B4: 6.48316	Sterimol/L: 22.9624

Surface and Volume Properties
Accessible surface: 683.318	Positive charged surface: 427.108	Negative charged surface: 256.211	Volume: 364.5
Hydrophobic surface: 597.401	Hydrophilic surface: 85.917

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs00403216
ASINEX-ZINC04909814