MMsINC Database Search


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MMsINC code: MMs00848398

Type: Neutral
Formula: C₁₃H₂₀ClN₃

SMILES:

Clc1cc(N2CCN(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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.839 kcal/mol

Physical Properties
Molecular Weight: 253.777 g/mol	logS: -1.94514	SlogP: 1.72912	Reactive groups: 0

Topological Properties
Globularity: 0.0970476	Sterimol/B1: 2.08056	Sterimol/B2: 3.16935	Sterimol/B3: 4.19053
Sterimol/B4: 7.88189	Sterimol/L: 14.9544

Surface and Volume Properties
Accessible surface: 489.455	Positive charged surface: 338.105	Negative charged surface: 151.35	Volume: 256.625
Hydrophobic surface: 411.112	Hydrophilic surface: 78.343

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
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

MMs00848400
CHEMDIV-ZINC00266803