MMsINC Database Search


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MMsINC code: MMs03030397

Type: Ionized
Formula: C₁₇H₂₁ClN+

SMILES:

Clc1ccc(cc1)C[NH+](C(Cc1ccccc1)C)C

InChI:

InChI=1/C17H20ClN/c1-14(12-15-6-4-3-5-7-15)19(2)13-16-8-10-17(18)11-9-16/h3-11,14H,12-13H2,1-2H3/p+1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.7996 kcal/mol

Physical Properties
Molecular Weight: 274.815 g/mol	logS: -4.12281	SlogP: 3.25227	Reactive groups: 0

Topological Properties
Globularity: 0.192711	Sterimol/B1: 1.969	Sterimol/B2: 3.00322	Sterimol/B3: 4.27035
Sterimol/B4: 9.02365	Sterimol/L: 12.5578

Surface and Volume Properties
Accessible surface: 513.383	Positive charged surface: 303.422	Negative charged surface: 209.961	Volume: 294.5
Hydrophobic surface: 476.869	Hydrophilic surface: 36.514

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs03030396
PUBCHEM-ZINC03638343