MMsINC Database Search


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MMsINC code: MMs01854592

Type: Neutral
Formula: C₂₄H₂₆N₄O₂

SMILES:

O(CC)c1ccc(cc1)C(=O)Nc1nn(c2nc3cc(ccc3cc12)C)CC(C)C

InChI:

InChI=1/C24H26N4O2/c1-5-30-19-10-8-17(9-11-19)24(29)26-22-20-13-18-7-6-16(4)12-21(18)25-23(20)28(27-22)14-15(2)3/h6-13,15H,5,14H2,1-4H3,(H,26,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.123 kcal/mol

Physical Properties
Molecular Weight: 402.498 g/mol	logS: -7.25072	SlogP: 5.46632	Reactive groups: 0

Topological Properties
Globularity: 0.0181885	Sterimol/B1: 3.32052	Sterimol/B2: 3.37281	Sterimol/B3: 5.42372
Sterimol/B4: 8.28205	Sterimol/L: 20.0714

Surface and Volume Properties
Accessible surface: 728.476	Positive charged surface: 463.935	Negative charged surface: 253.207	Volume: 401
Hydrophobic surface: 595.392	Hydrophilic surface: 133.084

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.