MMsINC Database Search


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MMsINC code: MMs02686828

Type: Neutral
Formula: C₁₈H₂₇N₃S

SMILES:

S=C(NC1CCCCC1)N1CCN(CC1)Cc1ccccc1

InChI:

InChI=1/C18H27N3S/c22-18(19-17-9-5-2-6-10-17)21-13-11-20(12-14-21)15-16-7-3-1-4-8-16/h1,3-4,7-8,17H,2,5-6,9-15H2,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.6455 kcal/mol

Physical Properties
Molecular Weight: 317.501 g/mol	logS: -4.23769	SlogP: 3.2778	Reactive groups: 0

Topological Properties
Globularity: 0.0636598	Sterimol/B1: 2.75644	Sterimol/B2: 3.28832	Sterimol/B3: 4.06836
Sterimol/B4: 7.1555	Sterimol/L: 17.3487

Surface and Volume Properties
Accessible surface: 598.673	Positive charged surface: 426.814	Negative charged surface: 171.859	Volume: 330.625
Hydrophobic surface: 533.01	Hydrophilic surface: 65.663

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

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Ions/Tautomers related molecules

MMs02686829
PUBCHEM-ZINC00454897