MMsINC Database Search


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MMsINC code: MMs03058662

Type: Neutral
Formula: C₁₇H₂₂N₂OS

SMILES:

s1cc(cc1C(N1CCNCC1)c1ccccc1OC)C

InChI:

InChI=1/C17H22N2OS/c1-13-11-16(21-12-13)17(19-9-7-18-8-10-19)14-5-3-4-6-15(14)20-2/h3-6,11-12,17-18H,7-10H2,1-2H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.789 kcal/mol

Physical Properties
Molecular Weight: 302.442 g/mol	logS: -2.95753	SlogP: 3.15522	Reactive groups: 0

Topological Properties
Globularity: 0.192734	Sterimol/B1: 2.38879	Sterimol/B2: 3.94265	Sterimol/B3: 4.02713
Sterimol/B4: 9.61083	Sterimol/L: 12.2558

Surface and Volume Properties
Accessible surface: 541.222	Positive charged surface: 395.969	Negative charged surface: 145.253	Volume: 303.75
Hydrophobic surface: 509.254	Hydrophilic surface: 31.968

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03058663
PUBCHEM-ZINC03726610