MMsINC Database Search


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MMsINC code: MMs02269671

Type: Neutral
Formula: C₁₈H₂₂ClN₂+

SMILES:

Clc1ccccc1N1CC[NH+](CC1)CCc1ccccc1

InChI:

InChI=1/C18H21ClN2/c19-17-8-4-5-9-18(17)21-14-12-20(13-15-21)11-10-16-6-2-1-3-7-16/h1-9H,10-15H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.2 kcal/mol

Physical Properties
Molecular Weight: 301.841 g/mol	logS: -3.89829	SlogP: 2.28757	Reactive groups: 0

Topological Properties
Globularity: 0.0429214	Sterimol/B1: 2.67296	Sterimol/B2: 4.17755	Sterimol/B3: 4.22554
Sterimol/B4: 4.25353	Sterimol/L: 18.3917

Surface and Volume Properties
Accessible surface: 566.536	Positive charged surface: 364.479	Negative charged surface: 202.057	Volume: 313.25
Hydrophobic surface: 533.736	Hydrophilic surface: 32.8

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

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

MMs02269672
NCID-ZINC01621829