MMsINC Database Search


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MMsINC code: MMs02330075

Type: Neutral
Formula: C₁₇H₂₅ClN₃+

SMILES:

Clc1cc2nccc(NCCCC[NH+](CC)CC)c2cc1

InChI:

InChI=1/C17H24ClN3/c1-3-21(4-2)12-6-5-10-19-16-9-11-20-17-13-14(18)7-8-15(16)17/h7-9,11,13H,3-6,10,12H2,1-2H3,(H,19,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.6185 kcal/mol

Physical Properties
Molecular Weight: 306.861 g/mol	logS: -3.43563	SlogP: 3.005	Reactive groups: 0

Topological Properties
Globularity: 0.0397512	Sterimol/B1: 2.03062	Sterimol/B2: 4.36566	Sterimol/B3: 5.45147
Sterimol/B4: 5.48011	Sterimol/L: 19.3042

Surface and Volume Properties
Accessible surface: 598.341	Positive charged surface: 402.181	Negative charged surface: 191.546	Volume: 320
Hydrophobic surface: 500.014	Hydrophilic surface: 98.327

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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

MMs02330076
NCID-ZINC01700324