MMsINC Database Search


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MMsINC code: MMs01019424

Type: Neutral
Formula: C₂₁H₂₀N₆O₂

SMILES:

O=C1Nc2c(-c3n(C)c(cc13)C(=O)N1CCN(CC1)c1ncccn1)cccc2

InChI:

InChI=1/C21H20N6O2/c1-25-17(13-15-18(25)14-5-2-3-6-16(14)24-19(15)28)20(29)26-9-11-27(12-10-26)21-22-7-4-8-23-21/h2-8,13H,9-12H2,1H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=155.059 kcal/mol

Physical Properties
Molecular Weight: 388.431 g/mol	logS: -4.01003	SlogP: 2.3694	Reactive groups: 0

Topological Properties
Globularity: 0.0238986	Sterimol/B1: 2.19278	Sterimol/B2: 3.41416	Sterimol/B3: 3.71203
Sterimol/B4: 7.62751	Sterimol/L: 19.3747

Surface and Volume Properties
Accessible surface: 618.771	Positive charged surface: 437.646	Negative charged surface: 181.125	Volume: 357.125
Hydrophobic surface: 478.546	Hydrophilic surface: 140.225

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.