MMsINC Database Search


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MMsINC code: MMs02299426

Type: Neutral
Formula: C₁₅H₂₄ClN₂+

SMILES:

Clc1ccc(N2CCC[NH+](C2)CC(C)(C)C)cc1

InChI:

InChI=1/C15H23ClN2/c1-15(2,3)11-17-9-4-10-18(12-17)14-7-5-13(16)6-8-14/h5-8H,4,9-12H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.3216 kcal/mol

Physical Properties
Molecular Weight: 267.824 g/mol	logS: -2.90871	SlogP: 2.4386	Reactive groups: 0

Topological Properties
Globularity: 0.186465	Sterimol/B1: 2.15023	Sterimol/B2: 4.66092	Sterimol/B3: 5.42397
Sterimol/B4: 5.68924	Sterimol/L: 13.8597

Surface and Volume Properties
Accessible surface: 503.875	Positive charged surface: 331.634	Negative charged surface: 172.241	Volume: 282.75
Hydrophobic surface: 438.908	Hydrophilic surface: 64.967

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

MMs02299427
NCID-ZINC01662729