MMsINC Database Search


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MMsINC code: MMs02368265

Type: Neutral
Formula: C₂₃H₃₀ClN₃

SMILES:

ClCCN1CCN(CC1)CCCN1c2c(CCc3c1cccc3)cccc2

InChI:

InChI=1/C23H30ClN3/c24-12-15-26-18-16-25(17-19-26)13-5-14-27-22-8-3-1-6-20(22)10-11-21-7-2-4-9-23(21)27/h1-4,6-9H,5,10-19H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.932 kcal/mol

Physical Properties
Molecular Weight: 383.967 g/mol	logS: -4.26672	SlogP: 4.16974	Reactive groups: 1

Topological Properties
Globularity: 0.149543	Sterimol/B1: 2.52065	Sterimol/B2: 3.63109	Sterimol/B3: 5.29763
Sterimol/B4: 9.62008	Sterimol/L: 16.7367

Surface and Volume Properties
Accessible surface: 672.379	Positive charged surface: 454.367	Negative charged surface: 218.012	Volume: 393.125
Hydrophobic surface: 592.792	Hydrophilic surface: 79.587

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs02368266
NCID-ZINC01762954