MMsINC Database Search


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MMsINC code: MMs00848400

Type: Ionized
Formula: C₁₃H₂₁ClN₃+

SMILES:

Clc1cc(N2CC[NH+](CC2)CCN)c(cc1)C

InChI:

InChI=1/C13H20ClN3/c1-11-2-3-12(14)10-13(11)17-8-6-16(5-4-15)7-9-17/h2-3,10H,4-9,15H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.722 kcal/mol

Physical Properties
Molecular Weight: 254.785 g/mol	logS: -1.92075	SlogP: 0.31202	Reactive groups: 0

Topological Properties
Globularity: 0.079818	Sterimol/B1: 2.18875	Sterimol/B2: 2.86103	Sterimol/B3: 4.05948
Sterimol/B4: 6.818	Sterimol/L: 15.3422

Surface and Volume Properties
Accessible surface: 488.146	Positive charged surface: 338.62	Negative charged surface: 149.525	Volume: 260.875
Hydrophobic surface: 386.551	Hydrophilic surface: 101.595

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

search links for this molecule:

Parent related molecule:

MMs00848398
CHEMDIV-ZINC00266803