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MMsINC code: MMs01918023

Type: Tautomer
Formula: C₂₃H₂₇N₃O₃

SMILES:

OC1=C(C(=O)c2ccc(cc2)C)C(N(CCN(CC)CC)C1=O)c1ncccc1

InChI:

InChI=1/C23H27N3O3/c1-4-25(5-2)14-15-26-20(18-8-6-7-13-24-18)19(22(28)23(26)29)21(27)17-11-9-16(3)10-12-17/h6-13,20,28H,4-5,14-15H2,1-3H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.751 kcal/mol

Physical Properties
Molecular Weight: 393.487 g/mol	logS: -3.78361	SlogP: 3.40562	Reactive groups: 1

Topological Properties
Globularity: 0.134745	Sterimol/B1: 2.32921	Sterimol/B2: 4.23675	Sterimol/B3: 4.65514
Sterimol/B4: 8.86007	Sterimol/L: 16.9685

Surface and Volume Properties
Accessible surface: 645.094	Positive charged surface: 437.814	Negative charged surface: 207.28	Volume: 391
Hydrophobic surface: 493.805	Hydrophilic surface: 151.289

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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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Parent related molecule:

MMs01918022
IBS-ZINC05049394