MMsINC Database Search


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MMsINC code: MMs01146201

Type: Neutral
Formula: C₂₃H₂₄N₄O₃

SMILES:

O(C)c1ccc(cc1)-c1nn(c(c1)C(=O)N1CCN(CC1)C(=O)C)-c1ccccc1

InChI:

InChI=1/C23H24N4O3/c1-17(28)25-12-14-26(15-13-25)23(29)22-16-21(18-8-10-20(30-2)11-9-18)24-27(22)19-6-4-3-5-7-19/h3-11,16H,12-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.976 kcal/mol

Physical Properties
Molecular Weight: 404.47 g/mol	logS: -4.40019	SlogP: 2.8522	Reactive groups: 0

Topological Properties
Globularity: 0.037907	Sterimol/B1: 2.48569	Sterimol/B2: 2.91443	Sterimol/B3: 3.84397
Sterimol/B4: 12.0476	Sterimol/L: 17.3221

Surface and Volume Properties
Accessible surface: 678.811	Positive charged surface: 442.563	Negative charged surface: 236.248	Volume: 386.875
Hydrophobic surface: 590.631	Hydrophilic surface: 88.18

Pharmacophoric Properties
Hydrogen bond donors: 0	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.