MMsINC Database Search


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MMsINC code: MMs02352747

Type: Neutral
Formula: C₁₉H₂₉ClN₃+

SMILES:

Clc1cc2nccc(NC(CCCC[NH+](CC)CC)C)c2cc1

InChI:

InChI=1/C19H28ClN3/c1-4-23(5-2)13-7-6-8-15(3)22-18-11-12-21-19-14-16(20)9-10-17(18)19/h9-12,14-15H,4-8,13H2,1-3H3,(H,21,22)/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.7283 kcal/mol

Physical Properties
Molecular Weight: 334.915 g/mol	logS: -3.96461	SlogP: 3.7836	Reactive groups: 0

Topological Properties
Globularity: 0.129525	Sterimol/B1: 2.4553	Sterimol/B2: 6.44065	Sterimol/B3: 6.53828
Sterimol/B4: 6.5641	Sterimol/L: 15.4642

Surface and Volume Properties
Accessible surface: 651.116	Positive charged surface: 436.793	Negative charged surface: 208.914	Volume: 355.5
Hydrophobic surface: 544.681	Hydrophilic surface: 106.435

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

MMs02352748
NCID-ZINC01729626