MMsINC Database Search


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MMsINC code: MMs00754382

Type: Neutral
Formula: C₂₀H₂₆ClN₂+

SMILES:

Clc1cc(N2CC[NH+](CC2)C(CCc2ccccc2)C)ccc1

InChI:

InChI=1/C20H25ClN2/c1-17(10-11-18-6-3-2-4-7-18)22-12-14-23(15-13-22)20-9-5-8-19(21)16-20/h2-9,16-17H,10-15H2,1H3/p+1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.6672 kcal/mol

Physical Properties
Molecular Weight: 329.895 g/mol	logS: -4.42727	SlogP: 3.06617	Reactive groups: 0

Topological Properties
Globularity: 0.0561616	Sterimol/B1: 2.18434	Sterimol/B2: 2.35659	Sterimol/B3: 5.30405
Sterimol/B4: 7.25967	Sterimol/L: 18.7536

Surface and Volume Properties
Accessible surface: 614.531	Positive charged surface: 375.693	Negative charged surface: 238.838	Volume: 346.5
Hydrophobic surface: 576.419	Hydrophilic surface: 38.112

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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Ions/Tautomers related molecules

MMs00754383
CHEMBRIDGE-ZINC03683590