MMsINC Database Search


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MMsINC code: MMs02738478

Type: Neutral
Formula: C₂₁H₂₁ClN₂O₃

SMILES:

Clc1cc(C(NC(=O)C(C)C)c2ccc(OC)cc2)c(O)c2ncccc12

InChI:

InChI=1/C21H21ClN2O3/c1-12(2)21(26)24-18(13-6-8-14(27-3)9-7-13)16-11-17(22)15-5-4-10-23-19(15)20(16)25/h4-12,18,25H,1-3H3,(H,24,26)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.2654 kcal/mol

Physical Properties
Molecular Weight: 384.863 g/mol	logS: -4.72107	SlogP: 4.5595	Reactive groups: 0

Topological Properties
Globularity: 0.206217	Sterimol/B1: 3.16743	Sterimol/B2: 4.52322	Sterimol/B3: 5.00428
Sterimol/B4: 9.95802	Sterimol/L: 14.9912

Surface and Volume Properties
Accessible surface: 633.215	Positive charged surface: 389.819	Negative charged surface: 238.629	Volume: 359.375
Hydrophobic surface: 514.251	Hydrophilic surface: 118.964

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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Ions/Tautomers related molecules: no related molecules available.