MMsINC Database Search


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MMsINC code: MMs00939767

Type: Neutral
Formula: C₂₅H₂₁N₅O

SMILES:

O(Cc1ccccc1)c1ccc(Nc2ncnc3n(ncc23)-c2cc(ccc2)C)cc1

InChI:

InChI=1/C25H21N5O/c1-18-6-5-9-21(14-18)30-25-23(15-28-30)24(26-17-27-25)29-20-10-12-22(13-11-20)31-16-19-7-3-2-4-8-19/h2-15,17H,16H2,1H3,(H,26,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.328 kcal/mol

Physical Properties
Molecular Weight: 407.477 g/mol	logS: -7.27661	SlogP: 5.71292	Reactive groups: 0

Topological Properties
Globularity: 0.0247485	Sterimol/B1: 2.50561	Sterimol/B2: 4.61667	Sterimol/B3: 4.62892
Sterimol/B4: 4.64649	Sterimol/L: 24.0871

Surface and Volume Properties
Accessible surface: 721.157	Positive charged surface: 445.584	Negative charged surface: 270.657	Volume: 398.5
Hydrophobic surface: 639.577	Hydrophilic surface: 81.58

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: 0

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Ions/Tautomers related molecules: no related molecules available.