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MMsINC code: MMs01603856

Type: Tautomer
Formula: C₂₀H₂₁N₃O₃

SMILES:

O(C(=O)c1nc2n(c1)C=CC=C2)CC(=O)NC(CCC)c1ccccc1

InChI:

InChI=1/C20H21N3O3/c1-2-8-16(15-9-4-3-5-10-15)22-19(24)14-26-20(25)17-13-23-12-7-6-11-18(23)21-17/h3-7,9-13,16H,2,8,14H2,1H3,(H,22,24)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.5452 kcal/mol

Physical Properties
Molecular Weight: 351.406 g/mol	logS: -4.13504	SlogP: 3.2905	Reactive groups: 0

Topological Properties
Globularity: 0.0530981	Sterimol/B1: 2.09744	Sterimol/B2: 2.50953	Sterimol/B3: 5.36158
Sterimol/B4: 7.81659	Sterimol/L: 20.0892

Surface and Volume Properties
Accessible surface: 656.276	Positive charged surface: 390.869	Negative charged surface: 265.407	Volume: 343.5
Hydrophobic surface: 524.248	Hydrophilic surface: 132.028

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

search links for this molecule:

Parent related molecule:

MMs01603855
ENAMINE-ZINC05262505