MMsINC Database Search


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MMsINC code: MMs01029779

Type: Neutral
Formula: C₂₃H₃₁N₃OS

SMILES:

S1CCN(c2cc(ccc12)C(=O)NCCCN(CC)c1cc(ccc1)C)CC

InChI:

InChI=1/C23H31N3OS/c1-4-25(20-9-6-8-18(3)16-20)13-7-12-24-23(27)19-10-11-22-21(17-19)26(5-2)14-15-28-22/h6,8-11,16-17H,4-5,7,12-15H2,1-3H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.753 kcal/mol

Physical Properties
Molecular Weight: 397.587 g/mol	logS: -5.68052	SlogP: 4.57342	Reactive groups: 0

Topological Properties
Globularity: 0.0648376	Sterimol/B1: 2.56748	Sterimol/B2: 4.22051	Sterimol/B3: 5.88453
Sterimol/B4: 6.94843	Sterimol/L: 20.4947

Surface and Volume Properties
Accessible surface: 718.895	Positive charged surface: 484.923	Negative charged surface: 233.971	Volume: 406.5
Hydrophobic surface: 558.816	Hydrophilic surface: 160.079

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