MMsINC Database Search


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MMsINC code: MMs00333998

Type: Neutral
Formula: C₂₁H₂₄ClN₃O₃

SMILES:

Clc1cc(NC(=O)c2ccc(OCC)cc2)ccc1N1CCN(CC1)C(=O)C

InChI:

InChI=1/C21H24ClN3O3/c1-3-28-18-7-4-16(5-8-18)21(27)23-17-6-9-20(19(22)14-17)25-12-10-24(11-13-25)15(2)26/h4-9,14H,3,10-13H2,1-2H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=166.963 kcal/mol

Physical Properties
Molecular Weight: 401.894 g/mol	logS: -4.61694	SlogP: 3.6595	Reactive groups: 0

Topological Properties
Globularity: 0.0222855	Sterimol/B1: 3.54487	Sterimol/B2: 3.56388	Sterimol/B3: 4.52111
Sterimol/B4: 5.02331	Sterimol/L: 22.8917

Surface and Volume Properties
Accessible surface: 684.098	Positive charged surface: 425.628	Negative charged surface: 258.47	Volume: 378.375
Hydrophobic surface: 565.905	Hydrophilic surface: 118.193

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.