MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02101145

Type: Neutral
Formula: C₁₇H₂₁N₃S

SMILES:

S(Cc1ccc(cc1)C)c1nc(NC)c2CCCCc2n1

InChI:

InChI=1/C17H21N3S/c1-12-7-9-13(10-8-12)11-21-17-19-15-6-4-3-5-14(15)16(18-2)20-17/h7-10H,3-6,11H2,1-2H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.9448 kcal/mol

Physical Properties
Molecular Weight: 299.442 g/mol	logS: -5.34923	SlogP: 4.26416	Reactive groups: 0

Topological Properties
Globularity: 0.0427179	Sterimol/B1: 3.61285	Sterimol/B2: 3.62963	Sterimol/B3: 3.96948
Sterimol/B4: 6.46654	Sterimol/L: 17.6974

Surface and Volume Properties
Accessible surface: 570.712	Positive charged surface: 393.445	Negative charged surface: 177.267	Volume: 302.25
Hydrophobic surface: 487.118	Hydrophilic surface: 83.594

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.