MMsINC Database Search


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MMsINC code: MMs00402461

Type: Neutral
Formula: C₂₀H₂₁N₅O₃

SMILES:

O(C)c1cc2ncc(NC(=O)N3CCN(CC3)c3ncccc3)c(O)c2cc1

InChI:

InChI=1/C20H21N5O3/c1-28-14-5-6-15-16(12-14)22-13-17(19(15)26)23-20(27)25-10-8-24(9-11-25)18-4-2-3-7-21-18/h2-7,12-13H,8-11H2,1H3,(H,22,26)(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.929 kcal/mol

Physical Properties
Molecular Weight: 379.42 g/mol	logS: -2.52288	SlogP: 2.6981	Reactive groups: 0

Topological Properties
Globularity: 0.0360792	Sterimol/B1: 3.33844	Sterimol/B2: 3.43303	Sterimol/B3: 4.79287
Sterimol/B4: 5.18018	Sterimol/L: 21.4359

Surface and Volume Properties
Accessible surface: 641.036	Positive charged surface: 483.076	Negative charged surface: 152.953	Volume: 351.75
Hydrophobic surface: 518.098	Hydrophilic surface: 122.938

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.