MMsINC Database Search


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MMsINC code: MMs01313345

Type: Neutral
Formula: C₂₅H₂₃N₅O

SMILES:

O=C(N1CCN(CC1)c1ccccc1)c1cn(nc1-c1cccnc1)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=182.729 kcal/mol

Physical Properties
Molecular Weight: 409.493 g/mol	logS: -4.58656	SlogP: 3.8967	Reactive groups: 0

Topological Properties
Globularity: 0.0983945	Sterimol/B1: 2.6123	Sterimol/B2: 3.24079	Sterimol/B3: 5.17604
Sterimol/B4: 11.7019	Sterimol/L: 17.2582

Surface and Volume Properties
Accessible surface: 689.769	Positive charged surface: 419.026	Negative charged surface: 270.742	Volume: 399.375
Hydrophobic surface: 611.392	Hydrophilic surface: 78.377

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.