MMsINC Database Search


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MMsINC code: MMs01387445

Type: Neutral
Formula: C₂₅H₂₃N₅O

SMILES:

O=C(N1CCN(CC1)c1ncccc1)c1cn(nc1-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C25H23N5O/c31-25(29-17-15-28(16-18-29)23-13-7-8-14-26-23)22-19-30(21-11-5-2-6-12-21)27-24(22)20-9-3-1-4-10-20/h1-14,19H,15-18H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=159.009 kcal/mol

Physical Properties
Molecular Weight: 409.493 g/mol	logS: -4.89782	SlogP: 3.8967	Reactive groups: 0

Topological Properties
Globularity: 0.101948	Sterimol/B1: 2.52386	Sterimol/B2: 2.90302	Sterimol/B3: 5.50047
Sterimol/B4: 11.9096	Sterimol/L: 17.2314

Surface and Volume Properties
Accessible surface: 694.658	Positive charged surface: 423.617	Negative charged surface: 271.041	Volume: 401.375
Hydrophobic surface: 625.815	Hydrophilic surface: 68.843

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.