MMsINC Database Search


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MMsINC code: MMs02017945

Type: Neutral
Formula: C₁₈H₂₄N₂OS

SMILES:

S(Cc1cc(ccc1C)C)C1=NCCN1C(=O)C1CCCC1

InChI:

InChI=1/C18H24N2OS/c1-13-7-8-14(2)16(11-13)12-22-18-19-9-10-20(18)17(21)15-5-3-4-6-15/h7-8,11,15H,3-6,9-10,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.2889 kcal/mol

Physical Properties
Molecular Weight: 316.469 g/mol	logS: -5.39092	SlogP: 4.19144	Reactive groups: 0

Topological Properties
Globularity: 0.112383	Sterimol/B1: 2.21771	Sterimol/B2: 2.63222	Sterimol/B3: 6.25544
Sterimol/B4: 7.50932	Sterimol/L: 16.2469

Surface and Volume Properties
Accessible surface: 595.984	Positive charged surface: 421.506	Negative charged surface: 174.478	Volume: 323
Hydrophobic surface: 535.945	Hydrophilic surface: 60.039

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Ions/Tautomers related molecules: no related molecules available.