MMsINC Database Search


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MMsINC code: MMs01211735

Type: Neutral
Formula: C₂₁H₃₀N₄O₂S

SMILES:

S(Cc1ccc(cc1)C(=O)NCCOC)c1nc(cc(n1)N(CC)CC)CC

InChI:

InChI=1/C21H30N4O2S/c1-5-18-14-19(25(6-2)7-3)24-21(23-18)28-15-16-8-10-17(11-9-16)20(26)22-12-13-27-4/h8-11,14H,5-7,12-13,15H2,1-4H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.1579 kcal/mol

Physical Properties
Molecular Weight: 402.563 g/mol	logS: -5.3758	SlogP: 3.82007	Reactive groups: 0

Topological Properties
Globularity: 0.0585179	Sterimol/B1: 2.28813	Sterimol/B2: 2.49969	Sterimol/B3: 6.8768
Sterimol/B4: 9.55218	Sterimol/L: 21.6356

Surface and Volume Properties
Accessible surface: 764.646	Positive charged surface: 548.111	Negative charged surface: 216.534	Volume: 409.75
Hydrophobic surface: 576.204	Hydrophilic surface: 188.442

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: no related molecules available.