MMsINC Database Search


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MMsINC code: MMs02984008

Type: Neutral
Formula: C₂₀H₂₇N₃O₂S

SMILES:

S=C(Nc1ccc(OCC)cc1)N(C(C)c1ccncc1)CCCOC

InChI:

InChI=1/C20H27N3O2S/c1-4-25-19-8-6-18(7-9-19)22-20(26)23(14-5-15-24-3)16(2)17-10-12-21-13-11-17/h6-13,16H,4-5,14-15H2,1-3H3,(H,22,26)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.9555 kcal/mol

Physical Properties
Molecular Weight: 373.521 g/mol	logS: -4.33475	SlogP: 4.3723	Reactive groups: 0

Topological Properties
Globularity: 0.117194	Sterimol/B1: 3.53266	Sterimol/B2: 5.67681	Sterimol/B3: 6.22978
Sterimol/B4: 9.18237	Sterimol/L: 14.6007

Surface and Volume Properties
Accessible surface: 663.381	Positive charged surface: 470.92	Negative charged surface: 192.461	Volume: 376.125
Hydrophobic surface: 523.869	Hydrophilic surface: 139.512

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.