MMsINC Database Search


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MMsINC code: MMs02002106

Type: Neutral
Formula: C₂₃H₂₉N₃OS

SMILES:

S=C(N(Cc1ccccc1OC)CCc1c2cc(ccc2[nH]c1C)C)NCC

InChI:

InChI=1/C23H29N3OS/c1-5-24-23(28)26(15-18-8-6-7-9-22(18)27-4)13-12-19-17(3)25-21-11-10-16(2)14-20(19)21/h6-11,14,25H,5,12-13,15H2,1-4H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.2409 kcal/mol

Physical Properties
Molecular Weight: 395.571 g/mol	logS: -6.00399	SlogP: 4.99881	Reactive groups: 0

Topological Properties
Globularity: 0.0980857	Sterimol/B1: 3.19001	Sterimol/B2: 4.34473	Sterimol/B3: 4.55756
Sterimol/B4: 8.00831	Sterimol/L: 16.4761

Surface and Volume Properties
Accessible surface: 658.62	Positive charged surface: 429.63	Negative charged surface: 224.88	Volume: 406.5
Hydrophobic surface: 555.273	Hydrophilic surface: 103.347

Pharmacophoric Properties
Hydrogen bond donors: 2	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.