MMsINC Database Search


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MMsINC code: MMs02126798

Type: Neutral
Formula: C₁₈H₂₁N₃OS

SMILES:

S=C(Nc1cccnc1)N1CCC(CC1)c1ccccc1OC

InChI:

InChI=1/C18H21N3OS/c1-22-17-7-3-2-6-16(17)14-8-11-21(12-9-14)18(23)20-15-5-4-10-19-13-15/h2-7,10,13-14H,8-9,11-12H2,1H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.9227 kcal/mol

Physical Properties
Molecular Weight: 327.452 g/mol	logS: -3.82433	SlogP: 3.6666	Reactive groups: 0

Topological Properties
Globularity: 0.115183	Sterimol/B1: 2.44398	Sterimol/B2: 4.10588	Sterimol/B3: 4.73644
Sterimol/B4: 7.20068	Sterimol/L: 15.6999

Surface and Volume Properties
Accessible surface: 578.408	Positive charged surface: 393.162	Negative charged surface: 185.246	Volume: 322.625
Hydrophobic surface: 479.019	Hydrophilic surface: 99.389

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.