MMsINC Database Search


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MMsINC code: MMs01005658

Type: Neutral
Formula: C₂₄H₂₄N₄O

SMILES:

O=C(N(Cc1ccccc1)C)CCc1nc2cccnc2n1Cc1ccccc1

InChI:

InChI=1/C24H24N4O/c1-27(17-19-9-4-2-5-10-19)23(29)15-14-22-26-21-13-8-16-25-24(21)28(22)18-20-11-6-3-7-12-20/h2-13,16H,14-15,17-18H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6167 kcal/mol

Physical Properties
Molecular Weight: 384.483 g/mol	logS: -5.02866	SlogP: 4.60357	Reactive groups: 0

Topological Properties
Globularity: 0.0875446	Sterimol/B1: 2.48534	Sterimol/B2: 3.47908	Sterimol/B3: 4.41305
Sterimol/B4: 9.44821	Sterimol/L: 16.5013

Surface and Volume Properties
Accessible surface: 676.305	Positive charged surface: 445.419	Negative charged surface: 230.886	Volume: 389.5
Hydrophobic surface: 610.962	Hydrophilic surface: 65.343

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.