MMsINC Database Search


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MMsINC code: MMs02048999

Type: Neutral
Formula: C₂₀H₂₃N₃O₃

SMILES:

O(C)c1ccc(N2CC(NC(=O)NCCc3ccccc3)CC2=O)cc1

InChI:

InChI=1/C20H23N3O3/c1-26-18-9-7-17(8-10-18)23-14-16(13-19(23)24)22-20(25)21-12-11-15-5-3-2-4-6-15/h2-10,16H,11-14H2,1H3,(H2,21,22,25)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.4771 kcal/mol

Physical Properties
Molecular Weight: 353.422 g/mol	logS: -3.40528	SlogP: 2.34237	Reactive groups: 1

Topological Properties
Globularity: 0.052223	Sterimol/B1: 2.13738	Sterimol/B2: 3.62301	Sterimol/B3: 4.55172
Sterimol/B4: 7.00531	Sterimol/L: 21.9719

Surface and Volume Properties
Accessible surface: 650.833	Positive charged surface: 438.272	Negative charged surface: 212.561	Volume: 346.75
Hydrophobic surface: 541.728	Hydrophilic surface: 109.105

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Ions/Tautomers related molecules: no related molecules available.