MMsINC Database Search


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MMsINC code: MMs01977727

Type: Neutral
Formula: C₁₉H₂₃N₃OS

SMILES:

S=C(Nc1ccc(OCC)cc1)N1CCCCC1c1cccnc1

InChI:

InChI=1/C19H23N3OS/c1-2-23-17-10-8-16(9-11-17)21-19(24)22-13-4-3-7-18(22)15-6-5-12-20-14-15/h5-6,8-12,14,18H,2-4,7,13H2,1H3,(H,21,24)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=173.517 kcal/mol

Physical Properties
Molecular Weight: 341.479 g/mol	logS: -4.41728	SlogP: 4.4998	Reactive groups: 0

Topological Properties
Globularity: 0.105303	Sterimol/B1: 2.9335	Sterimol/B2: 3.04223	Sterimol/B3: 6.16693
Sterimol/B4: 6.70938	Sterimol/L: 15.9784

Surface and Volume Properties
Accessible surface: 554.034	Positive charged surface: 373.028	Negative charged surface: 181.006	Volume: 330
Hydrophobic surface: 444.56	Hydrophilic surface: 109.474

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.