MMsINC Database Search


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MMsINC code: MMs01163110

Type: Neutral
Formula: C₂₀H₂₈N₄OS

SMILES:

s1nc(nc1N1CC(N(CC1)C(=O)CCCCC)C)Cc1ccccc1

InChI:

InChI=1/C20H28N4OS/c1-3-4-6-11-19(25)24-13-12-23(15-16(24)2)20-21-18(22-26-20)14-17-9-7-5-8-10-17/h5,7-10,16H,3-4,6,11-15H2,1-2H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.894 kcal/mol

Physical Properties
Molecular Weight: 372.537 g/mol	logS: -5.18267	SlogP: 3.74627	Reactive groups: 0

Topological Properties
Globularity: 0.043316	Sterimol/B1: 2.15374	Sterimol/B2: 3.82945	Sterimol/B3: 4.48437
Sterimol/B4: 7.6591	Sterimol/L: 21.7012

Surface and Volume Properties
Accessible surface: 687.014	Positive charged surface: 518.677	Negative charged surface: 168.338	Volume: 371.5
Hydrophobic surface: 586.039	Hydrophilic surface: 100.975

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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: no related molecules available.