MMsINC Database Search


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MMsINC code: MMs01938821

Type: Neutral
Formula: C₂₃H₂₇N₃O₃

SMILES:

O(C)c1cc2cc([nH]c2cc1OC)C(=O)N1CCN(CC1)c1cccc(C)c1C

InChI:

InChI=1/C23H27N3O3/c1-15-6-5-7-20(16(15)2)25-8-10-26(11-9-25)23(27)19-12-17-13-21(28-3)22(29-4)14-18(17)24-19/h5-7,12-14,24H,8-11H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=189.153 kcal/mol

Physical Properties
Molecular Weight: 393.487 g/mol	logS: -4.47358	SlogP: 3.76434	Reactive groups: 0

Topological Properties
Globularity: 0.0791733	Sterimol/B1: 4.38651	Sterimol/B2: 4.58949	Sterimol/B3: 4.64531
Sterimol/B4: 6.72198	Sterimol/L: 19.6924

Surface and Volume Properties
Accessible surface: 677.386	Positive charged surface: 484.568	Negative charged surface: 187.488	Volume: 386.875
Hydrophobic surface: 601.818	Hydrophilic surface: 75.568

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.