MMsINC Database Search


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MMsINC code: MMs01009342

Type: Neutral
Formula: C₂₀H₂₃N₅O₃

SMILES:

O=C1N(C)C(=O)N(c2nc(C)c(CCC(=O)NCc3ncccc3)c(c12)C)C

InChI:

InChI=1/C20H23N5O3/c1-12-15(8-9-16(26)22-11-14-7-5-6-10-21-14)13(2)23-18-17(12)19(27)25(4)20(28)24(18)3/h5-7,10H,8-9,11H2,1-4H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.9168 kcal/mol

Physical Properties
Molecular Weight: 381.436 g/mol	logS: -2.31855	SlogP: 2.25061	Reactive groups: 0

Topological Properties
Globularity: 0.0701285	Sterimol/B1: 2.68928	Sterimol/B2: 3.18292	Sterimol/B3: 5.46861
Sterimol/B4: 7.2418	Sterimol/L: 18.6435

Surface and Volume Properties
Accessible surface: 660.179	Positive charged surface: 478.35	Negative charged surface: 181.829	Volume: 360.125
Hydrophobic surface: 522.784	Hydrophilic surface: 137.395

Pharmacophoric Properties
Hydrogen bond donors: 1	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.