MMsINC Database Search


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MMsINC code: MMs01068653

Type: Neutral
Formula: C₂₂H₂₂N₆O₂

SMILES:

O=C1N(N=Cc2c1[nH]c1c2cc(cc1)C)CC(=O)N1CCN(CC1)c1ncccc1

InChI:

InChI=1/C22H22N6O2/c1-15-5-6-18-16(12-15)17-13-24-28(22(30)21(17)25-18)14-20(29)27-10-8-26(9-11-27)19-4-2-3-7-23-19/h2-7,12-13,25H,8-11,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=155.291 kcal/mol

Physical Properties
Molecular Weight: 402.458 g/mol	logS: -3.69369	SlogP: 2.00982	Reactive groups: 0

Topological Properties
Globularity: 0.0361308	Sterimol/B1: 3.40171	Sterimol/B2: 3.75412	Sterimol/B3: 3.77859
Sterimol/B4: 5.07706	Sterimol/L: 21.8718

Surface and Volume Properties
Accessible surface: 682.379	Positive charged surface: 458.284	Negative charged surface: 218.467	Volume: 378
Hydrophobic surface: 525.167	Hydrophilic surface: 157.212

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.