MMsINC Database Search


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MMsINC code: MMs02712414

Type: Neutral
Formula: C₁₇H₂₁N₃S

SMILES:

S=C(Nc1ccc(cc1)C(CC)C)NCc1cccnc1

InChI:

InChI=1/C17H21N3S/c1-3-13(2)15-6-8-16(9-7-15)20-17(21)19-12-14-5-4-10-18-11-14/h4-11,13H,3,12H2,1-2H3,(H2,19,20,21)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.581 kcal/mol

Physical Properties
Molecular Weight: 299.442 g/mol	logS: -5.17417	SlogP: 4.3481	Reactive groups: 0

Topological Properties
Globularity: 0.039827	Sterimol/B1: 2.44693	Sterimol/B2: 2.93672	Sterimol/B3: 4.24183
Sterimol/B4: 4.83286	Sterimol/L: 19.3934

Surface and Volume Properties
Accessible surface: 580.31	Positive charged surface: 385.807	Negative charged surface: 194.503	Volume: 305.25
Hydrophobic surface: 430.97	Hydrophilic surface: 149.34

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