MMsINC Database Search


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MMsINC code: MMs03635302

Type: Neutral
Formula: C₂₅H₂₃N₅O

SMILES:

O=C(N(C(C)C)C(C)C)c1cc2nc3c4c(nccc4)c4ncccc4c3nc2cc1

InChI:

InChI=1/C25H23N5O/c1-14(2)30(15(3)4)25(31)16-9-10-19-20(13-16)29-24-18-8-6-12-27-22(18)21-17(23(24)28-19)7-5-11-26-21/h5-15H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=339.288 kcal/mol

Physical Properties
Molecular Weight: 409.493 g/mol	logS: -5.02562	SlogP: 5.1384	Reactive groups: 0

Topological Properties
Globularity: 0.0404494	Sterimol/B1: 2.05142	Sterimol/B2: 5.61757	Sterimol/B3: 6.04392
Sterimol/B4: 6.44083	Sterimol/L: 18.0091

Surface and Volume Properties
Accessible surface: 657.685	Positive charged surface: 425.717	Negative charged surface: 221.334	Volume: 392.375
Hydrophobic surface: 480.759	Hydrophilic surface: 176.926

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.