MMsINC Database Search


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MMsINC code: MMs00899534

Type: Neutral
Formula: C₂₁H₂₃ClN₂O₂

SMILES:

Clc1ccc(cc1)CCNC(=O)C1N(Cc2ccc(cc2)C)C(=O)CC1

InChI:

InChI=1/C21H23ClN2O2/c1-15-2-4-17(5-3-15)14-24-19(10-11-20(24)25)21(26)23-13-12-16-6-8-18(22)9-7-16/h2-9,19H,10-14H2,1H3,(H,23,26)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.8012 kcal/mol

Physical Properties
Molecular Weight: 370.88 g/mol	logS: -4.8677	SlogP: 3.76469	Reactive groups: 0

Topological Properties
Globularity: 0.04968	Sterimol/B1: 2.63323	Sterimol/B2: 2.9159	Sterimol/B3: 4.74829
Sterimol/B4: 7.18549	Sterimol/L: 20.8425

Surface and Volume Properties
Accessible surface: 666.923	Positive charged surface: 373.89	Negative charged surface: 293.033	Volume: 362.75
Hydrophobic surface: 595.478	Hydrophilic surface: 71.445

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: no related molecules available.