MMsINC Database Search


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MMsINC code: MMs01207385

Type: Neutral
Formula: C₂₄H₂₈N₄O

SMILES:

O=C(NC1CC1)CCN(CCc1ccccc1)c1nc(nc2c1cccc2)CC

InChI:

InChI=1/C24H28N4O/c1-2-22-26-21-11-7-6-10-20(21)24(27-22)28(16-14-18-8-4-3-5-9-18)17-15-23(29)25-19-12-13-19/h3-11,19H,2,12-17H2,1H3,(H,25,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.29 kcal/mol

Physical Properties
Molecular Weight: 388.515 g/mol	logS: -5.00339	SlogP: 3.90994	Reactive groups: 0

Topological Properties
Globularity: 0.214568	Sterimol/B1: 2.47414	Sterimol/B2: 3.30325	Sterimol/B3: 8.76772
Sterimol/B4: 9.38878	Sterimol/L: 17.7092

Surface and Volume Properties
Accessible surface: 721.626	Positive charged surface: 461.835	Negative charged surface: 259.791	Volume: 405.125
Hydrophobic surface: 580.874	Hydrophilic surface: 140.752

Pharmacophoric Properties
Hydrogen bond donors: 1	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.