MMsINC Database Search


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MMsINC code: MMs01683837

Type: Neutral
Formula: C₁₈H₂₁N₃OS

SMILES:

s1c2ncnc(N(CCCC)CCO)c2cc1-c1ccccc1

InChI:

InChI=1/C18H21N3OS/c1-2-3-9-21(10-11-22)17-15-12-16(14-7-5-4-6-8-14)23-18(15)20-13-19-17/h4-8,12-13,22H,2-3,9-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.955 kcal/mol

Physical Properties
Molecular Weight: 327.452 g/mol	logS: -6.02818	SlogP: 3.9571	Reactive groups: 0

Topological Properties
Globularity: 0.147918	Sterimol/B1: 2.23288	Sterimol/B2: 2.95564	Sterimol/B3: 5.71052
Sterimol/B4: 9.18583	Sterimol/L: 15.6399

Surface and Volume Properties
Accessible surface: 588.712	Positive charged surface: 388.887	Negative charged surface: 197.947	Volume: 322.75
Hydrophobic surface: 457.478	Hydrophilic surface: 131.234

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.