MMsINC Database Search


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MMsINC code: MMs00931760

Type: Neutral
Formula: C₂₁H₂₁ClN₂O₃

SMILES:

Clc1cc2ncc(C(OCC)=O)c(Nc3ccc(cc3)CC)c2cc1OC

InChI:

InChI=1/C21H21ClN2O3/c1-4-13-6-8-14(9-7-13)24-20-15-10-19(26-3)17(22)11-18(15)23-12-16(20)21(25)27-5-2/h6-12H,4-5H2,1-3H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.432 kcal/mol

Physical Properties
Molecular Weight: 384.863 g/mol	logS: -6.07649	SlogP: 5.37947	Reactive groups: 0

Topological Properties
Globularity: 0.144071	Sterimol/B1: 2.42946	Sterimol/B2: 2.55432	Sterimol/B3: 5.36074
Sterimol/B4: 12.0024	Sterimol/L: 14.9347

Surface and Volume Properties
Accessible surface: 652.944	Positive charged surface: 429.372	Negative charged surface: 220.663	Volume: 362.125
Hydrophobic surface: 546.25	Hydrophilic surface: 106.694

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.