MMsINC Database Search


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MMsINC code: MMs03019116

Type: Ionized
Formula: C₁₈H₂₁ClN+

SMILES:

Clc1ccc(cc1)C1(CC([NH2+]C)CC1)c1ccccc1

InChI:

InChI=1/C18H20ClN/c1-20-17-11-12-18(13-17,14-5-3-2-4-6-14)15-7-9-16(19)10-8-15/h2-10,17,20H,11-13H2,1H3/p+1/t17-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.7899 kcal/mol

Physical Properties
Molecular Weight: 286.826 g/mol	logS: -4.16792	SlogP: 3.3718	Reactive groups: 0

Topological Properties
Globularity: 0.248789	Sterimol/B1: 3.31324	Sterimol/B2: 3.75018	Sterimol/B3: 4.17707
Sterimol/B4: 7.74638	Sterimol/L: 14.6841

Surface and Volume Properties
Accessible surface: 529.3	Positive charged surface: 332.31	Negative charged surface: 196.991	Volume: 297.875
Hydrophobic surface: 473.705	Hydrophilic surface: 55.595

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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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Parent related molecule:

MMs03019115
PUBCHEM-ZINC03601843