MMsINC Database Search


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MMsINC code: MMs00885441

Type: Neutral
Formula: C₂₇H₂₄N₄O

SMILES:

O(C)c1ccc(cc1Nc1ncnc2n(cc(c12)-c1ccccc1)-c1ccc(cc1)C)C

InChI:

InChI=1/C27H24N4O/c1-18-9-12-21(13-10-18)31-16-22(20-7-5-4-6-8-20)25-26(28-17-29-27(25)31)30-23-15-19(2)11-14-24(23)32-3/h4-17H,1-3H3,(H,28,29,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.562 kcal/mol

Physical Properties
Molecular Weight: 420.516 g/mol	logS: -8.88875	SlogP: 6.45654	Reactive groups: 0

Topological Properties
Globularity: 0.0421786	Sterimol/B1: 3.29286	Sterimol/B2: 3.61569	Sterimol/B3: 5.48834
Sterimol/B4: 8.08363	Sterimol/L: 18.1912

Surface and Volume Properties
Accessible surface: 709.461	Positive charged surface: 466.123	Negative charged surface: 238.466	Volume: 419
Hydrophobic surface: 649.925	Hydrophilic surface: 59.536

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.