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MMsINC code: MMs01710636

Type: Neutral
Formula: C₂₁H₂₃ClN₂O

SMILES:

Clc1ccc(cc1)C(NC(=O)CN1CCC(=CC1)c1ccccc1)C

InChI:

InChI=1/C21H23ClN2O/c1-16(17-7-9-20(22)10-8-17)23-21(25)15-24-13-11-19(12-14-24)18-5-3-2-4-6-18/h2-11,16H,12-15H2,1H3,(H,23,25)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.4912 kcal/mol

Physical Properties
Molecular Weight: 354.881 g/mol	logS: -4.80447	SlogP: 4.402	Reactive groups: 0

Topological Properties
Globularity: 0.0570281	Sterimol/B1: 2.29734	Sterimol/B2: 2.33534	Sterimol/B3: 5.41225
Sterimol/B4: 5.9695	Sterimol/L: 21.4033

Surface and Volume Properties
Accessible surface: 654.658	Positive charged surface: 382.539	Negative charged surface: 272.119	Volume: 351.625
Hydrophobic surface: 584.672	Hydrophilic surface: 69.986

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs01710637
ENAMINE-ZINC06882076