MMsINC Database Search


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MMsINC code: MMs00445476

Type: Neutral
Formula: C₁₆H₁₆Cl₂N+

SMILES:

Clc1cc(ccc1Cl)C1CC([NH2+]C)c2c1cccc2

InChI:

InChI=1/C16H15Cl2N/c1-19-16-9-13(11-4-2-3-5-12(11)16)10-6-7-14(17)15(18)8-10/h2-8,13,16,19H,9H2,1H3/p+1/t13-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.0297 kcal/mol

Physical Properties
Molecular Weight: 293.217 g/mol	logS: -4.59767	SlogP: 3.8588	Reactive groups: 0

Topological Properties
Globularity: 0.126271	Sterimol/B1: 2.49032	Sterimol/B2: 3.28941	Sterimol/B3: 4.64397
Sterimol/B4: 6.98427	Sterimol/L: 14.486

Surface and Volume Properties
Accessible surface: 510.252	Positive charged surface: 282.68	Negative charged surface: 227.571	Volume: 275.875
Hydrophobic surface: 459.423	Hydrophilic surface: 50.829

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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Ions/Tautomers related molecules

MMs00445477
AURORAFEINCHEMIE-ZINC00001565