MMsINC Database Search


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MMsINC code: MMs01450504

Type: Neutral
Formula: C₁₈H₂₇N₃S

SMILES:

S=C(NC1CCCCC1)Nc1ccc(N2CCCCC2)cc1

InChI:

InChI=1/C18H27N3S/c22-18(19-15-7-3-1-4-8-15)20-16-9-11-17(12-10-16)21-13-5-2-6-14-21/h9-12,15H,1-8,13-14H2,(H2,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.047 kcal/mol

Physical Properties
Molecular Weight: 317.501 g/mol	logS: -4.79753	SlogP: 4.296	Reactive groups: 0

Topological Properties
Globularity: 0.0373179	Sterimol/B1: 2.41867	Sterimol/B2: 3.38892	Sterimol/B3: 4.13393
Sterimol/B4: 6.14759	Sterimol/L: 18.8458

Surface and Volume Properties
Accessible surface: 590.115	Positive charged surface: 438.259	Negative charged surface: 151.856	Volume: 326
Hydrophobic surface: 497.534	Hydrophilic surface: 92.581

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.