MMsINC Database Search


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MMsINC code: MMs01531294

Type: Neutral
Formula: C₁₆H₁₉ClN₂O

SMILES:

Clc1cc(CN2CCCCC2C)c(O)c2ncccc12

InChI:

InChI=1/C16H19ClN2O/c1-11-5-2-3-8-19(11)10-12-9-14(17)13-6-4-7-18-15(13)16(12)20/h4,6-7,9,11,20H,2-3,5,8,10H2,1H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6704 kcal/mol

Physical Properties
Molecular Weight: 290.794 g/mol	logS: -3.29857	SlogP: 4.2346	Reactive groups: 0

Topological Properties
Globularity: 0.0983653	Sterimol/B1: 3.16769	Sterimol/B2: 3.47313	Sterimol/B3: 3.98699
Sterimol/B4: 6.42444	Sterimol/L: 14.2895

Surface and Volume Properties
Accessible surface: 503.006	Positive charged surface: 329.198	Negative charged surface: 168.435	Volume: 278.25
Hydrophobic surface: 430.445	Hydrophilic surface: 72.561

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

MMs01531295
ENAMINE-ZINC04116692