MMsINC Database Search


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MMsINC code: MMs02387780

Type: Neutral
Formula: C₁₆H₂₆ClN₃

SMILES:

Clc1cc(ccc1)CN(CCNCC1N(CCC1)C)C

InChI:

InChI=1/C16H26ClN3/c1-19(13-14-5-3-6-15(17)11-14)10-8-18-12-16-7-4-9-20(16)2/h3,5-6,11,16,18H,4,7-10,12-13H2,1-2H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.93 kcal/mol

Physical Properties
Molecular Weight: 295.858 g/mol	logS: -2.20783	SlogP: 2.722	Reactive groups: 0

Topological Properties
Globularity: 0.0617019	Sterimol/B1: 2.23452	Sterimol/B2: 2.92473	Sterimol/B3: 5.11723
Sterimol/B4: 5.9637	Sterimol/L: 17.8257

Surface and Volume Properties
Accessible surface: 584.024	Positive charged surface: 433.406	Negative charged surface: 150.618	Volume: 310.125
Hydrophobic surface: 564.676	Hydrophilic surface: 19.348

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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

MMs02387781
NCID-ZINC04429823