MMsINC Database Search


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MMsINC code: MMs02810912

Type: Neutral
Formula: C₂₂H₂₉N₃S

SMILES:

S=C(N1CCN(CC1)c1cc(ccc1)C)c1ccc(N(CC)CC)cc1

InChI:

InChI=1/C22H29N3S/c1-4-23(5-2)20-11-9-19(10-12-20)22(26)25-15-13-24(14-16-25)21-8-6-7-18(3)17-21/h6-12,17H,4-5,13-16H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=192.038 kcal/mol

Physical Properties
Molecular Weight: 367.561 g/mol	logS: -5.82326	SlogP: 4.33892	Reactive groups: 0

Topological Properties
Globularity: 0.0480657	Sterimol/B1: 2.17379	Sterimol/B2: 2.8196	Sterimol/B3: 4.24281
Sterimol/B4: 9.0325	Sterimol/L: 19.4871

Surface and Volume Properties
Accessible surface: 667.697	Positive charged surface: 432.71	Negative charged surface: 234.987	Volume: 382.625
Hydrophobic surface: 537.207	Hydrophilic surface: 130.49

Pharmacophoric Properties
Hydrogen bond donors: 0	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.