MMsINC Database Search


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MMsINC code: MMs02067455

Type: Neutral
Formula: C₂₄H₂₆N₄O₃

SMILES:

O1CCN(CC1)c1nnc(cc1)-c1cc(NC(=O)Cc2ccc(OCC)cc2)ccc1

InChI:

InChI=1/C24H26N4O3/c1-2-31-21-8-6-18(7-9-21)16-24(29)25-20-5-3-4-19(17-20)22-10-11-23(27-26-22)28-12-14-30-15-13-28/h3-11,17H,2,12-16H2,1H3,(H,25,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=180.789 kcal/mol

Physical Properties
Molecular Weight: 418.497 g/mol	logS: -5.45394	SlogP: 3.56007	Reactive groups: 0

Topological Properties
Globularity: 0.0473738	Sterimol/B1: 2.14626	Sterimol/B2: 2.37319	Sterimol/B3: 5.21684
Sterimol/B4: 11.8508	Sterimol/L: 18.5298

Surface and Volume Properties
Accessible surface: 741.791	Positive charged surface: 507.248	Negative charged surface: 229.123	Volume: 407.75
Hydrophobic surface: 610.722	Hydrophilic surface: 131.069

Pharmacophoric Properties
Hydrogen bond donors: 1	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.