MMsINC Database Search


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MMsINC code: MMs00884387

Type: Neutral
Formula: C₂₆H₂₁N₃O₂

SMILES:

O1c2c(OC1)cc1N(C=C3C(=NN=C3c3ccc(cc3)C)c1c2)Cc1cc(ccc1)C

InChI:

InChI=1/C26H21N3O2/c1-16-6-8-19(9-7-16)25-21-14-29(13-18-5-3-4-17(2)10-18)22-12-24-23(30-15-31-24)11-20(22)26(21)28-27-25/h3-12,14H,13,15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=173.756 kcal/mol

Physical Properties
Molecular Weight: 407.473 g/mol	logS: -7.26859	SlogP: 5.40964	Reactive groups: 0

Topological Properties
Globularity: 0.0562578	Sterimol/B1: 3.60836	Sterimol/B2: 3.68254	Sterimol/B3: 5.44005
Sterimol/B4: 7.23658	Sterimol/L: 18.088

Surface and Volume Properties
Accessible surface: 669.786	Positive charged surface: 397.366	Negative charged surface: 272.421	Volume: 393.125
Hydrophobic surface: 547.21	Hydrophilic surface: 122.576

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.