MMsINC Database Search


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MMsINC code: MMs00661634

Type: Neutral
Formula: C₂₅H₂₁N₅

SMILES:

n1cnc2n(cc(c2c1NCc1cccnc1)-c1ccccc1)-c1ccc(cc1)C

InChI:

InChI=1/C25H21N5/c1-18-9-11-21(12-10-18)30-16-22(20-7-3-2-4-8-20)23-24(28-17-29-25(23)30)27-15-19-6-5-13-26-14-19/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)=104.021 kcal/mol

Physical Properties
Molecular Weight: 391.478 g/mol	logS: -7.05035	SlogP: 5.66942	Reactive groups: 0

Topological Properties
Globularity: 0.0481772	Sterimol/B1: 3.39112	Sterimol/B2: 3.84713	Sterimol/B3: 5.76877
Sterimol/B4: 5.95237	Sterimol/L: 19.4058

Surface and Volume Properties
Accessible surface: 669.467	Positive charged surface: 439.726	Negative charged surface: 224.566	Volume: 391.875
Hydrophobic surface: 580.618	Hydrophilic surface: 88.849

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.