MMsINC Database Search


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MMsINC code: MMs01282667

Type: Neutral
Formula: C₂₅H₂₃N₅O

SMILES:

O=C(N1CCN(CC1)c1ccccc1)c1nc(n(n1)-c1ccccc1)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=244.953 kcal/mol

Physical Properties
Molecular Weight: 409.493 g/mol	logS: -6.12946	SlogP: 3.8967	Reactive groups: 0

Topological Properties
Globularity: 0.0664101	Sterimol/B1: 2.79916	Sterimol/B2: 3.80265	Sterimol/B3: 4.90117
Sterimol/B4: 7.79198	Sterimol/L: 19.2757

Surface and Volume Properties
Accessible surface: 685.419	Positive charged surface: 414.64	Negative charged surface: 270.78	Volume: 397.75
Hydrophobic surface: 612.974	Hydrophilic surface: 72.445

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.