MMsINC Database Search


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MMsINC code: MMs01860140

Type: Neutral
Formula: C₂₀H₂₂N₆O₂

SMILES:

O=C1N(NC(=CC1)C(=O)N1CCN(CC1)c1ncccn1)c1cc(ccc1)C

InChI:

InChI=1/C20H22N6O2/c1-15-4-2-5-16(14-15)26-18(27)7-6-17(23-26)19(28)24-10-12-25(13-11-24)20-21-8-3-9-22-20/h2-6,8-9,14,23H,7,10-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=154.98 kcal/mol

Physical Properties
Molecular Weight: 378.436 g/mol	logS: -3.69609	SlogP: 1.25902	Reactive groups: 0

Topological Properties
Globularity: 0.118471	Sterimol/B1: 2.69274	Sterimol/B2: 3.04258	Sterimol/B3: 5.79029
Sterimol/B4: 8.0459	Sterimol/L: 16.8576

Surface and Volume Properties
Accessible surface: 648.855	Positive charged surface: 468.254	Negative charged surface: 180.601	Volume: 358.625
Hydrophobic surface: 532.066	Hydrophilic surface: 116.789

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.