MMsINC Database Search


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MMsINC code: MMs01166436

Type: Neutral
Formula: C₂₂H₂₉N₃O₂S

SMILES:

s1cccc1CN(Cc1ccccc1)C(=O)CN(C(=O)NCCCC)C1CC1

InChI:

InChI=1/C22H29N3O2S/c1-2-3-13-23-22(27)25(19-11-12-19)17-21(26)24(16-20-10-7-14-28-20)15-18-8-5-4-6-9-18/h4-10,14,19H,2-3,11-13,15-17H2,1H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.413 kcal/mol

Physical Properties
Molecular Weight: 399.559 g/mol	logS: -4.50397	SlogP: 4.7838	Reactive groups: 0

Topological Properties
Globularity: 0.0886485	Sterimol/B1: 2.69594	Sterimol/B2: 5.38601	Sterimol/B3: 5.76655
Sterimol/B4: 8.12938	Sterimol/L: 18.5701

Surface and Volume Properties
Accessible surface: 690.894	Positive charged surface: 439.307	Negative charged surface: 251.588	Volume: 402.5
Hydrophobic surface: 572.861	Hydrophilic surface: 118.033

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.