MMsINC Database Search


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MMsINC code: MMs00887573

Type: Neutral
Formula: C₂₅H₂₃N₅O

SMILES:

O=C(N1CCN(CC1)c1ncccn1)c1cc(nc2c1cccc2)-c1cc(ccc1)C

InChI:

InChI=1/C25H23N5O/c1-18-6-4-7-19(16-18)23-17-21(20-8-2-3-9-22(20)28-23)24(31)29-12-14-30(15-13-29)25-26-10-5-11-27-25/h2-11,16-17H,12-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.797 kcal/mol

Physical Properties
Molecular Weight: 409.493 g/mol	logS: -6.25785	SlogP: 3.96262	Reactive groups: 0

Topological Properties
Globularity: 0.105603	Sterimol/B1: 3.01642	Sterimol/B2: 3.54722	Sterimol/B3: 5.54839
Sterimol/B4: 9.14412	Sterimol/L: 18.2273

Surface and Volume Properties
Accessible surface: 688.436	Positive charged surface: 460.552	Negative charged surface: 218.692	Volume: 397.75
Hydrophobic surface: 610.01	Hydrophilic surface: 78.426

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

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Ions/Tautomers related molecules: no related molecules available.