MMsINC Database Search


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MMsINC code: MMs02764339

Type: Neutral
Formula: C₂₄H₂₂N₆O

SMILES:

O=C(N1CCN(CC1)c1ncccn1)c1cc(nc2c1cc(cc2)C)-c1ccncc1

InChI:

InChI=1/C24H22N6O/c1-17-3-4-21-19(15-17)20(16-22(28-21)18-5-9-25-10-6-18)23(31)29-11-13-30(14-12-29)24-26-7-2-8-27-24/h2-10,15-16H,11-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.484 kcal/mol

Physical Properties
Molecular Weight: 410.481 g/mol	logS: -4.99971	SlogP: 3.35762	Reactive groups: 0

Topological Properties
Globularity: 0.127822	Sterimol/B1: 2.20852	Sterimol/B2: 3.65167	Sterimol/B3: 4.88326
Sterimol/B4: 12.2095	Sterimol/L: 16.7678

Surface and Volume Properties
Accessible surface: 679.289	Positive charged surface: 491.445	Negative charged surface: 179.46	Volume: 394.25
Hydrophobic surface: 586.782	Hydrophilic surface: 92.507

Pharmacophoric Properties
Hydrogen bond donors: 0	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.