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MMsINC code: MMs00390633

Type: Neutral
Formula: C₂₁H₂₁ClN₂O₃

SMILES:

Clc1ccc(cc1)C1N(CCN(C)C)C(=O)C(O)=C1C(=O)c1ccccc1

InChI:

InChI=1/C21H21ClN2O3/c1-23(2)12-13-24-18(14-8-10-16(22)11-9-14)17(20(26)21(24)27)19(25)15-6-4-3-5-7-15/h3-11,18,26H,12-13H2,1-2H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.9352 kcal/mol

Physical Properties
Molecular Weight: 384.863 g/mol	logS: -4.49478	SlogP: 3.5754	Reactive groups: 1

Topological Properties
Globularity: 0.185872	Sterimol/B1: 2.17227	Sterimol/B2: 5.03617	Sterimol/B3: 6.46932
Sterimol/B4: 7.05819	Sterimol/L: 15.9891

Surface and Volume Properties
Accessible surface: 621.173	Positive charged surface: 367.588	Negative charged surface: 253.585	Volume: 363.75
Hydrophobic surface: 510.909	Hydrophilic surface: 110.264

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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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