MMsINC Database Search


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MMsINC code: MMs02985760

Type: Neutral
Formula: C₁₈H₂₃N₃O₂S

SMILES:

S=C(Nc1cc(OC)ccc1)N(C(C)c1ncccc1)CCOC

InChI:

InChI=1/C18H23N3O2S/c1-14(17-9-4-5-10-19-17)21(11-12-22-2)18(24)20-15-7-6-8-16(13-15)23-3/h4-10,13-14H,11-12H2,1-3H3,(H,20,24)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=186.192 kcal/mol

Physical Properties
Molecular Weight: 345.467 g/mol	logS: -3.95869	SlogP: 3.5921	Reactive groups: 0

Topological Properties
Globularity: 0.176204	Sterimol/B1: 2.14763	Sterimol/B2: 6.38924	Sterimol/B3: 6.65458
Sterimol/B4: 6.77318	Sterimol/L: 14.4328

Surface and Volume Properties
Accessible surface: 603.734	Positive charged surface: 447.747	Negative charged surface: 155.987	Volume: 336.375
Hydrophobic surface: 552.639	Hydrophilic surface: 51.095

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.