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MMsINC code: MMs00971094

Type: Neutral
Formula: C₂₁H₃₀N₄O₂S

SMILES:

S(CC(=O)NCCCN1CCN(CC1)C)C1=CC(=O)N(c2c1cccc2)CC

InChI:

InChI=1/C21H30N4O2S/c1-3-25-18-8-5-4-7-17(18)19(15-21(25)27)28-16-20(26)22-9-6-10-24-13-11-23(2)12-14-24/h4-5,7-8,15H,3,6,9-14,16H2,1-2H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.614 kcal/mol

Physical Properties
Molecular Weight: 402.563 g/mol	logS: -3.8128	SlogP: 1.8809	Reactive groups: 0

Topological Properties
Globularity: 0.0131316	Sterimol/B1: 2.20721	Sterimol/B2: 2.55369	Sterimol/B3: 3.78815
Sterimol/B4: 8.08856	Sterimol/L: 22.6744

Surface and Volume Properties
Accessible surface: 725.904	Positive charged surface: 538.664	Negative charged surface: 187.241	Volume: 397.875
Hydrophobic surface: 584.701	Hydrophilic surface: 141.203

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

MMs00971095
CHEMDIV-ZINC04936621