MMsINC Database Search


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MMsINC code: MMs00900238

Type: Neutral
Formula: C₂₅H₂₁N₅

SMILES:

n1ccccc1CNc1ncnc2n(cc(c12)-c1ccccc1)-c1cc(ccc1)C

InChI:

InChI=1/C25H21N5/c1-18-8-7-12-21(14-18)30-16-22(19-9-3-2-4-10-19)23-24(28-17-29-25(23)30)27-15-20-11-5-6-13-26-20/h2-14,16-17H,15H2,1H3,(H,27,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.578 kcal/mol

Physical Properties
Molecular Weight: 391.478 g/mol	logS: -7.20327	SlogP: 5.66942	Reactive groups: 0

Topological Properties
Globularity: 0.0629846	Sterimol/B1: 2.40938	Sterimol/B2: 4.59476	Sterimol/B3: 5.04193
Sterimol/B4: 7.19409	Sterimol/L: 18.5677

Surface and Volume Properties
Accessible surface: 668.129	Positive charged surface: 430.915	Negative charged surface: 232.658	Volume: 390.625
Hydrophobic surface: 587.088	Hydrophilic surface: 81.041

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.