MMsINC Database Search


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MMsINC code: MMs00906147

Type: Neutral
Formula: C₂₅H₂₇N₅O

SMILES:

O=C(NCc1ncccc1)c1c2n(nc1)C(C)=C(Cc1c(cc(cc1C)C)C)C(=N2)C

InChI:

InChI=1/C25H27N5O/c1-15-10-16(2)21(17(3)11-15)12-22-18(4)29-24-23(14-28-30(24)19(22)5)25(31)27-13-20-8-6-7-9-26-20/h6-11,14H,12-13H2,1-5H3,(H,27,31)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=181.368 kcal/mol

Physical Properties
Molecular Weight: 413.525 g/mol	logS: -5.28629	SlogP: 4.97943	Reactive groups: 0

Topological Properties
Globularity: 0.0633997	Sterimol/B1: 2.22858	Sterimol/B2: 4.02596	Sterimol/B3: 4.87244
Sterimol/B4: 9.06351	Sterimol/L: 20.0063

Surface and Volume Properties
Accessible surface: 709.713	Positive charged surface: 453.597	Negative charged surface: 256.116	Volume: 411.25
Hydrophobic surface: 624.575	Hydrophilic surface: 85.138

Pharmacophoric Properties
Hydrogen bond donors: 1	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.